@article {1548,
	title = {Density functional theory calculation of 2p core-electron binding energies of Si, P, S, Cl, and Ar in gas-phase molecules},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {151},
	number = {1},
	year = {2006},
	note = {ISI Document Delivery No.: 017GXTimes Cited: 12Cited Reference Count: 40},
	month = {Mar},
	pages = {9-13},
	type = {Article},
	abstract = {Density functional theory (DFT) calculations have been performed on the gas-phase 2p core-electron binding energies (CEBEs) of Si and Ar in 145 cases using the following procedure: AEKS (scalar-ZORA + E-xc)/TZP//HF/6-31G(d). Delta E-KS is the difference in the total Kohn-Sham energies of the 2p-ionized cation and the neutral parent molecule calculated by DFT using different exchange-correlation functionals E-xc with triple-zeta polarized basis set, at molecular geometry optimized by HF/6-31G(d), and relativistic effects have been estimated by scalar zeroth-order regular approximation. Among the 26 functionals tested, the form of E-xc giving the best overall performance was found to be the combination of OPTX exchange and LYP correlation functionals. For that functional, the average absolute deviation (AAD) of the 145 calculated CEBEs from experiment is 0.26 cV. There are seven other exchange-correlation functionals that led to AADs of less than 0.30 eV. Some functionals give lower AADs than E-xc=OPTX-LYP for some individual elements. In the case of Si, for example, the combination of either mPW91-PBE or Becke88-Perdew86 led to an AAD of only 0.10 eV for 56 silicon-containing molecules. Another example is the case of the argon atom, for which the choice of E-xc=OPTX-Perdew86 yields a value for CEBE equal to the experimental value. (c) 2005 Elsevier B.V. All rights reserved.},
	keywords = {ABSORPTION, ACCURATE, Ar(2p), ARGON, BEHAVIOR, Cl(2p), emission, ESCA, EXCHANGE-ENERGY, GENERALIZED GRADIENT APPROXIMATION, L-shell ionization, P(2p), POTENTIALS, RAY PHOTOELECTRON-SPECTROSCOPY, S(2p), Si(2p), SILICON, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000235683200003},
	author = {Segala, M. and Takahata, Y. and Chong, D. P.}
}
@article {1282,
	title = {Pre-treatments applied to oxidized aluminum surfaces to modify the interfacial bonding with bis-1,2-(triethoxysilyl)ethane (BTSE) - Part I. High-purity Al with native oxide},
	journal = {Applied Surface Science},
	volume = {252},
	number = {5},
	year = {2005},
	note = {ISI Document Delivery No.: 993WHTimes Cited: 5Cited Reference Count: 39},
	month = {Dec},
	pages = {1293-1304},
	type = {Article},
	abstract = {A remote microwave-generated H-2 plasma and heating to 250 degrees C were separately used to modify high-purity oxidized aluminum surfaces and to assess whether these treatments can help enhance adhesion with bis-1,2-(triethoxysilyl)ethane (BTSE) coatings. Different initial oxide surfaces were considered, corresponding to the native oxide and to surfaces formed by the Forest Products Laboratory (FPL) treatment applied for either 15 or 60 min. BTSE is applied from solution at pH 4, and competing processes of etching, protonation (to form OH groups) and coupling (to form Al-O-Si interfacial bonds) occur at the solid-liquid interface. Scanning electron microscopy (SEM) was used to determine how the topographies of the modified Al surfaces changed with the different pre-treatments and with exposure to a buffer solution of pH 4. Secondary-ion mass spectrometry (SIMS) was used to determine the direct amount of Al-O-Si interfacial bonds by measuring the ratio of peak intensities 71-70 amu, while X-ray photoelectron spectroscopy (XPS) was used to determine the overall strength of the silane coating adhesion by measuring the Si 2p signals before and after application of an ultrasonic rinse to the coated sample. Measured Al 2p and O 1s spectra helped assess how the different pre-treatments modified the various Al oxidized surfaces prior to BTSE coating. Pre-treated samples that showed increased Al-O-Si bonding after BTSE coating corresponded to surfaces, which did not show evidence of significant etching after exposure to a pH 4 environment. This suggests that such surfaces are more receptive to the coupling reaction during exposure to the BTSE coating solution. These surfaces include all H-2 plasma-treated samples, the heated native oxide and the sample that only received the 15 min FPL treatment. In contrast, other surfaces that show evidence of etching in pH 4 environments are samples that received lower amounts of Al-O-Si interfacial bonding. Overall, heating improved the BTSE adhesive bonding for the native Al oxide, while H-2 plasma treatment improved the BTSE bonding for surfaces that had initially been FPL-treated for 15 and 60 min. (c) 2005 Elsevier B.V All rights reserved.},
	keywords = {aluminum, ESCA, OXIDATION, PARALLEL FACTOR-ANALYSIS, silane adsorption, SILANE COUPLING AGENTS, SIMS, SPECTROSCOPY, surface pre-treatment, THIN-FILMS, TOF-SIMS, X-ray photoelectron, XPS, XPS INVESTIGATIONS, ZIRCONIUM-OXIDE},
	isbn = {0169-4332},
	url = {<Go to ISI>://000233985900014},
	author = {Teo, M. and Kim, J. and Wong, P. C. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {1153,
	title = {Pre-treatments applied to oxidized aluminum surfaces to modify the interfacial bonding with bis-1,2-(triethoxysilyl)ethane (BTSE) - Part II. Anodized 7075-T6 Al alloy},
	journal = {Applied Surface Science},
	volume = {252},
	number = {5},
	year = {2005},
	note = {ISI Document Delivery No.: 993WHTimes Cited: 6Cited Reference Count: 46},
	month = {Dec},
	pages = {1305-1312},
	type = {Article},
	abstract = {The methods of X-ray pbotoelectron spectroscopy (XPS), secondary-ion mass spectrometry (SIMS), and scanning electron microscopy (SEM) have been used to investigate aspects of the bonding of bis-1,2-(triethoxysilyl)ethane (BTSE) onto anodized samples of 7075-T6 aluminum alloy that have been subjected to the various pre-treatments considered in Part I. The oxide layer thins when this sample is subjected to a Forest Products Laboratory (FPL) treatment; topographical changes are detected by SEM after only 5 min, and the "scallop structures" increase in size for longer times of the FPL treatment. These 7075-Al surfaces adsorb more BTSE than the high-purity Al samples considered in Part I, although the interfacial bonding indicated by the [AlOSi](+)/[Al2O](+) SIMS ratios measured for the former samples are constant for different times of FPL treatment, unlike the situation for high-purity Al. Heating anodized 7075-Al samples, either before or after FPL treatment, has no significant effect on the subsequent BTSE adsorption, but a H-2 plasma treatment can enhance the interfacial Al-O-Si bonding with a decrease in the total BTSE polymerization. (c) 2005 Elsevier B.V. All rights reserved.},
	keywords = {2024-T3, AGENTS, aluminum, corrosion, COUPLING, ESCA, HYDROXIDES, silane adsorption, SIMS, SPECTROSCOPY, surface pre-treatment, THIN-FILMS, X-ray photoelectron, XPS, XPS INVESTIGATIONS, ZIRCONIUM-OXIDE},
	isbn = {0169-4332},
	url = {<Go to ISI>://000233985900015},
	author = {Kim, J. and Teo, M. and Wong, P. C. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {793,
	title = {The effect of Ni2+ on zinc phosphating of 2024-T3 Al alloy},
	journal = {Surface \& Coatings Technology},
	volume = {187},
	number = {2-3},
	year = {2004},
	note = {ISI Document Delivery No.: 860VHTimes Cited: 27Cited Reference Count: 32},
	month = {Oct},
	pages = {208-215},
	type = {Article},
	abstract = {Zinc phosphate (ZPO) conversion coatings formed on 2024-T3 aluminum alloy, and on high-purity aluminum, after dipping in coating baths containing different amounts of Ni2+, have been studied by X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), energy-dispersive X-ray (EDX) spectroscopy, scanning Auger microscopy (SAM) and electrochemical measurements. Significant variations are observed in coating morphology and in stability against corrosion for the 2024-Al alloy as the amount of Ni2+ in the coating solution increases through the 0-2000 ppm range. By contrast, for high-purity Al, the most marked changes in coating morphology occur only as the Ni2+ concentration reaches 2000 ppm. The presence of additional elements, and especially Cu, in the 2024-Al samples results in an increase in the number of cathodic sites and hence more coating is formed for corresponding conditions. Additionally, the existence of second-phase particles in the 2024-Al sample leads to variations in the coatings at the microstructural level across the surface. These differences include local variations in the amount of Ni2+ in the coatings, as well as the local coverage. (C) 2004 Elsevier B.V. All rights reserved.},
	keywords = {aluminum alloy, ALUMINUM-ALLOY, Auger electron spectroscopy, chemical conversion, CHROMATE CONVERSION COATINGS, CORROSION PROTECTION, FILMS, Ni2+ additive, NICKEL, phosphating, photoelectron spectroscopy, STEEL, SURFACE, XPS},
	isbn = {0257-8972},
	url = {<Go to ISI>://000224371300011},
	author = {Akhtar, A. S. and Susac, D. and Glaze, P. and Wong, K. C. and Wong, P. C. and Mitchell, K. A. R.}
}
@article {1004,
	title = {Investigations of interfaces formed between bis-1,2-(triethoxysilyl)ethane (BTSE) and aluminum after different Forest Product Laboratory pre-treatment times},
	journal = {Applied Surface Science},
	volume = {221},
	number = {1-4},
	year = {2004},
	note = {ISI Document Delivery No.: 759CXTimes Cited: 11Cited Reference Count: 28},
	month = {Jan},
	pages = {340-348},
	type = {Article},
	abstract = {The adhesion performance of bis-1,2-(triethoxysilyl)ethane (BTSE) coatings on high-purity aluminum surfaces, which have been subjected to a Forest Products Laboratory (FPL) pre-treatment for different times, has been assessed with secondary-ion mass spectrometry (SIMS), X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM). After coating, SIMS measurement of the ratio of peak intensities at 71 to 70 amu is used to identify the direct Al-O-Si bonding. The overall strength of the silane adhesion is assessed by comparing measurements of the Si 2p signals before and after application of an ultrasonic rinse to the coated sample. For the shorter FPL pre-treatment times (<10 min), substantial BTSE adsorption occurs on less-firmly anchored parts of the oxide which can be removed by the sonication test. The optimal adhesive bonding is indicated by these more microscopic studies to occur with the pre-treatments in the 10-25 min range, and this is in close correspondence with the normal FPL recipe that has been identified by performance in macroscopic tests. Pre-treatments longer than 25 min modify the surface topography further and give less direct Al-O-Si bonding, although the total BTSE adsorption is essentially constant and the adhesion remains strong enough to survive the sonication test. (C) 2003 Elsevier B.V. All rights reserved.},
	keywords = {ADHESION, ALLOY-COATED STEEL, aluminum, corrosion, DURABILITY, GAMMA-GLYCIDOXYPROPYLTRIMETHOXYSILANE, metals, silane adsorption, SILANES, SIMS, surface pre-treatment, SURFACES, TECHNOLOGY, TOF-SIMS, XPS},
	isbn = {0169-4332},
	url = {<Go to ISI>://000187721700043},
	author = {Teo, M. and Kim, J. and Wong, P. C. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {1000,
	title = {Microstructural effects on the initiation of zinc phosphate coatings on 2024-T3 aluminum alloy},
	journal = {Applied Surface Science},
	volume = {239},
	number = {1},
	year = {2004},
	note = {ISI Document Delivery No.: 871NRTimes Cited: 22Cited Reference Count: 67},
	month = {Dec},
	pages = {45-59},
	type = {Article},
	abstract = {The initiation of coatings deposited on to 2024-T3 aluminum alloy from supersaturated zinc phosphating solutions has been studied using scanning Auger microscopy (SAM), scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). The alloy microstructure, especially associated with the second-phase particles, strongly affects the formation stages of the coating process, where etching of the substrate has a significant role. At the start, zinc phosphate (ZPO) crystals form on the Al-Cu-Mg second-phase particles, rather than on the matrix or on the Al-Cu-Fe-Mn particles, with the initial nucleation appearing at interfaces between Al-Cu-Mg particles and the matrix. In contrast, the formation of the ZPO coating is delayed on the cathodic Al-Cu-Fe-Mn particles, compared to those of the Al-Cu-Mg composition. When the coating process is completed, the whole sample surface is covered with ZPO although its thickness varies at the different micro-regions. (C) 2004 Elsevier B.V. All rights reserved.},
	keywords = {7075-T6, AA2024-T3, aluminum alloy, ATOMIC-FORCE MICROSCOPY, CONVERSION COATINGS, ELECTRON-MICROSCOPY, INTERGRANULAR CORROSION, LOCALIZED CORROSION, PERCENT CU ALLOY, phosphating, PITTING CORROSION, SAM, SEM, surface microstructure, TITANIUM PHOSPHATE, XPS},
	isbn = {0169-4332},
	url = {<Go to ISI>://000225140900007},
	author = {Susac, D. and Sun, X. and Li, R. Y. and Wong, K. C. and Wong, P. C. and Mitchell, K. A. R. and Champaneria, R.}
}
@article {607,
	title = {Analysis of electron spectra of carbon allotropes (diamond, graphite, fullerene) by density functional theory calculations using the model molecules},
	journal = {Journal of Physical Chemistry A},
	volume = {107},
	number = {44},
	year = {2003},
	note = {ISI Document Delivery No.: 738HWTimes Cited: 2Cited Reference Count: 30},
	month = {Nov},
	pages = {9403-9408},
	type = {Article},
	abstract = {X-ray photoelectron, emission, and Auger electron spectra of diamond, graphite, and fullerene have been analyzed by deMon density-functional theory (DFT) calculations using the model molecules adamantane derivative (C10H12(CH3)(4)), pyrene (C16H10), and C-60, respectively. The theoretical valence photoelectron, C Kalpha X-ray emission, and Auger electron spectra for the allotropes are in good accordance with the experimental ones. The combination analysis of the valence X-ray photoelectron and C Kalpha X emission spectra enables us to divide the valence electronic distribution in the individual contributions for psigma- and ppi-bonding MOs of the carbon allotropes, respectively. The experimental Auger electron spectra of the allotropes can be classified in each range of 1s-2p2p, 1s-2s2p, and 1s-2s2s transitions for C KVV spectra, and in individual contributions of the chemically different carbon atoms from the theoretical analysis.},
	keywords = {APPROXIMATION, AUGER LINE-SHAPES, C-60, ENERGY, POLYMERS, RAY PHOTOELECTRON-SPECTRA, SILICON, SIO2, XPS},
	isbn = {1089-5639},
	url = {<Go to ISI>://000186282000019},
	author = {Endo, K. and Koizumi, S. and Otsuka, T. and Ida, T. and Morohashi, T. and Onoe, J. and Nakao, A. and Kurmaev, E. Z. and Moewes, A. and Chong, D. P.}
}
@article {750,
	title = {DFT calculation of core-electron binding energies},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {133},
	number = {1-3},
	year = {2003},
	note = {ISI Document Delivery No.: 754ZWTimes Cited: 40Cited Reference Count: 70},
	month = {Nov},
	pages = {69-76},
	type = {Article},
	abstract = {A total of 59 core-electron binding energies (CEBEs) were studied with the Amsterdam Density Functional Program (ADF) program and compared with the observed values. The results indicate that a polarized triple-zeta basis set of Slater-type orbitals is adequate for routine assessment of the performance of each method of computation. With such a basis set, seven density functionals were tested. In addition, the performance of 21 energy density functionals were computed from the density calculated with the statistical average of orbital potentials (SAOP). Among all the choices tested, the best density functional for core-electron binding energies of C to F turns out to be the combination of Perdew-Wang (1986) functional for exchange and the Perdew-Wang (1991) functional for correlation, confirming earlier studies based on contracted Gaussian-type orbitals. For this best functional, five Slater-type orbital basis sets were examined, ranging from polarized double-zeta quality to the largest set available in the ADF package. For the best functional with the best basis set, the average absolute deviation (AAD) of the calculated value from experiment is only 0.16 eV (C) 2003 Elsevier B.V. All rights reserved.},
	keywords = {ADF, BASIS-SETS, CEBE, CHEMICAL-SHIFTS, CONJUGATED, core-electron binding energy, CORRECT ASYMPTOTIC-BEHAVIOR, DENSITY-FUNCTIONAL CALCULATION, DFF, ESCA, EXCHANGE-ENERGY, GENERALIZED GRADIENT APPROXIMATION, MOLECULAR CALCULATIONS, MOLECULES, PHOTOELECTRON-SPECTROSCOPY, X-RAY-EMISSION, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000187364200010},
	author = {Takahata, Y. and Chong, D. P.}
}
@article {517,
	title = {Analysis of X-ray photoelectron spectra of electrochemically prepared polyaniline by DFT calculations using model molecules},
	journal = {Journal of Molecular Structure},
	volume = {608},
	number = {2-3},
	year = {2002},
	note = {ISI Document Delivery No.: 536ABTimes Cited: 1Cited Reference Count: 44},
	month = {May},
	pages = {175-182},
	type = {Article},
	abstract = {In order to clarify the electronic state of polyaniline synthesized electrochemically, we analyzed valence X-ray photoelectron spectra (XPS) and core-electron binding energies of N,N{\textquoteright}-Diphenyl-1,4-phenylenediamine and polyaniline by deMon density-functional theory calculations (DFT) using the molecule and model molecule, respectively. Polyaniline has been synthesized electrochemically from two different thin films on platinum plates in oxidation and reduction states, respectively. Valence XPS of the conductive polymers were analyzed by deMon DFT calculations using model tetramers of the four chemical structural formulae (1S, 2S, 1A, and 2A) which MacDiarmid and co-workers proposed. We can conclude that the oxidized polyanililine corresponds to the 2A type, while the reduction form approximated the 1S type. (C) 2002 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, C1S SPECTRA, CONTAINING, deMon DFT calculations, DENSITY-FUNCTIONAL CALCULATIONS, ELECTRON BINDING-ENERGIES, electronic state, interconversion, OLIGOMERS, polyaniline, POLYMERIZATION, POLYMERS, SPECTROSCOPY, XPS},
	isbn = {0022-2860},
	url = {<Go to ISI>://000174677600008},
	author = {Takaoka, K. and Otsuka, T. and Naka, K. and Niwa, A. and Suzuki, T. and Bureau, C. and Maeda, S. and Hyodo, K. and Endo, K. and Chong, D. P.}
}
@article {560,
	title = {Insertion and removal of protons in single-crystal orthorhombic molybdenum trioxide under H2S/H-2 and O-2/N-2},
	journal = {Chemistry of Materials},
	volume = {14},
	number = {4},
	year = {2002},
	note = {ISI Document Delivery No.: 542DRTimes Cited: 13Cited Reference Count: 49},
	month = {Apr},
	pages = {1788-1796},
	type = {Article},
	abstract = {Using AFM/XRD/XPS methods, in this paper, we investigate protonation and deprotonation processes in single-crystal samples of orthorhombic molybdenum trioxide (alpha-MoO3). At low temperatures, a small part of alpha-MoO3 is changed to needlelike HxMoO3 (x approximate to 0.33) along <203> directions in a H2S/H-2 gas stream. When these elongated crystallites assemble into a maze structure, the growth of HxMoO3 is gradually ceased due to closing entrance for hydrogen. At higher temperatures, the needlelike HxMoO3 crystallites turn to a growth perpendicular to <203>, which leads to the formation of HxMoO3 blocks. It is observed that the basal plane of alpha-MoO3 is severely buckled upon the protonation. Surface sulfidation is also observed. The formed HxMoO3 or surface MOS2, however, can be readily converted back to their original-phase alpha-MoO3 in air at 350-400 degreesC. This oxidation process gives rise to a flattened (010) topography (i.e., debuckling) on which shallowly divided alpha-MoO3 surface blocks bounded with {101} planes are formed. When an alpha-MoO3 (010) plane embedded with nanocrystallites is used to create surface stress or nucleation sites, the insertion mode of hydrogen along <001> is further reconfirmed in this work. A correlation of surface/bulk phases upon various chemical reactions is addressed, and a model to summarize these changes is also proposed.},
	keywords = {BRONZES, DECOMPOSITION, GROWTH, HXMOO3, HYDROGEN, MOO3, NUCLEAR-MAGNETIC-RESONANCE, RAY PHOTOELECTRON-SPECTROSCOPY, SILICA SUPPORTS, THIN-FILMS, XPS},
	isbn = {0897-4756},
	url = {<Go to ISI>://000175028700050},
	author = {Zeng, H. C. and Xie, F. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {471,
	title = {Theoretical Auger electron spectra of polymers by density functional theory calculations using model dimers},
	journal = {Journal of Computational Chemistry},
	volume = {23},
	number = {3},
	year = {2002},
	note = {ISI Document Delivery No.: 516HWTimes Cited: 2Cited Reference Count: 36},
	month = {Feb},
	pages = {394-401},
	type = {Article},
	abstract = {We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater{\textquoteright}s transition-state concept. Simulated AES and X-ray photoelectron spectra (XPS) of four polymers [(CH2CH2)(n) (PE), (CH2CH(CH3))(n) (PP), (CH2CH(OCH3))(n) (PVME), and (CH2CH(COCH3))(n) (PVMK)] by DFT calculations using model dimers are in a good accordance with the experimental ones. The experimental AES of the polymers can be classified in each range of ls-2p2p, 1s-2s2p, and 1s-2s2s transitions for CKVV and OKVV spectra, and in individual contributions of the functional groups from the theoretical analysis. (C) 2002 John Wiley Sons, Inc.},
	keywords = {AES, APPROXIMATION, BINDING-ENERGIES, C1S SPECTRA, DFT calculations, LINE-SHAPES, MOLECULES, OLIGOMERS, polymer, RAY PHOTOELECTRON-SPECTRA, SIO2, XPS},
	isbn = {0192-8651},
	url = {<Go to ISI>://000173548700008},
	author = {Otsuka, T. and Koizumi, S. and Endo, K. and Kawabe, H. and Chong, D. P.}
}
@article {5111,
	title = {Characterization of aluminum surfaces after different pretreatments and exposure to silane coupling agents},
	journal = {Surface Review and Letters},
	volume = {8},
	number = {1-2},
	year = {2001},
	note = {ISI Document Delivery No.: 424EFTimes Cited: 11Cited Reference Count: 34},
	month = {Feb-Apr},
	pages = {43-50},
	type = {Article},
	abstract = {X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM) and scanning electron microscopy (SEM) have been used to characterize surfaces of aluminum which have been pretreated by mechanical polishing, acid etching and alkaline etching, as well as given subsequent exposures to air and water. These surfaces can differ markedly with regard to their chemical compositions and topographical structures. Characterizations of these surfaces after exposures to three organosilanes, gamma -GPS, BTSE and gamma -APS, indicate that the amount of silane adsorbed in each case shows a tendency to increase both with the number of OH groups detected at the oxidized aluminum and with the surface roughness. The XPS data are consistent with the adhesion of gamma -APS occurring through H bonding, especially via NH3+ groups.},
	keywords = {ADHESION, DURABILITY, GROWTH, INTERFACES, OXIDATION, OXIDE, photoelectron, THIN-FILMS, XPS},
	isbn = {0218-625X},
	url = {<Go to ISI>://000168218600007},
	author = {Kono, M. and Sun, X. and Li, R. and Wong, K. C. and Mitchell, K. A. R. and Foster, T.}
}
@article {5059,
	title = {Theoretical X-ray photoelectron and emission spectra of Si- and S-containing polymers by density-functional theory calculations using model molecules},
	journal = {Journal of Molecular Structure},
	volume = {561},
	number = {1-3},
	year = {2001},
	note = {ISI Document Delivery No.: 420KQTimes Cited: 5Cited Reference Count: 29},
	month = {Apr},
	pages = {17-28},
	type = {Article},
	abstract = {The X-ray photoelectron and emission spectra (XPS and XES) of Si- and S-containing polymers [(-Si{-CH2-}(3))(n) (PCS), (-Si(CH3)(OH)-O-)(n) (PMHSO), (-Si(C6H5)(OH)-O-)(n) (PTES), (-Si(C6H5)(OH)-O-Si(CH3)(OH)-O-)(n) (PPMHSO), (-C6H4-O-C6H4-SO2-)(n) (PES)] were simulated by the deMon density-functional theory (DFT) calculations using the model molecules. The theoretical valence photoelectron and C K alpha X-ray emission spectra showed good accordance with some experimental ones. The combined analysis of the valence XPS and C and O K alpha XES enables us to divide the observed valence electronic distribution into the individual contributions for p sigma-, p pi- and non-bonding MOs of the polymers. (C) 2001 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, C1S SPECTRA, CK alpha XES, DFT calculations, ELECTRONIC STATES, ENERGY, FILMS, FLUORESCENCE, OLIGOMERS, POLYMERS, SPECTROSCOPY, XPS},
	isbn = {0022-2860},
	url = {<Go to ISI>://000168004500002},
	author = {Endo, K. and Shimada, S. and Ida, T. and Suhara, M. and Kurmaev, E. Z. and Moewes, A. and Chong, D. P.}
}
@article {4768,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set - VII. Effects of poorer geometry and poorer basis sets},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {106},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 274BPTimes Cited: 7Cited Reference Count: 40},
	month = {Jan},
	pages = {1-6},
	type = {Article},
	abstract = {Our efficient method of calculating accurate core-electron binding energies has been applied to many cases. In order to extend the application to larger systems, such as oligomers and clusters; model polymers; and adsorbates on metals, respectively, the use slightly smaller basis sets and geometry optimized by a semiempirical molecular orbital method such as Austin Model I, without sacrificing accuracy should be aimed for. In this paper, we report the results of our study on the effects of using such poorer geometry and poorer basis sets. (C) 2000 Elsevier Science B.V. All rights reserved.},
	keywords = {AFFINITIES, APPROXIMATION, ATOMS, core-electron binding energies, DFT, ESCA, ethyl perfluoroacetate, GAS-PHASE, ISOMERS, MOLECULES, SPECTRA, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000084744100001},
	author = {Chong, D. P. and Bureau, C.}
}
@article {4947,
	title = {Theoretical valence photoelectron and UV-visible absorption spectra of four stable conductive molecules obtained by MO calculations},
	journal = {Bulletin of the Chemical Society of Japan},
	volume = {73},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 284WKTimes Cited: 4Cited Reference Count: 31},
	month = {Jan},
	pages = {43-51},
	type = {Article},
	abstract = {Theoretical valence photoelectron and UV-visible absorption spectra of four stable conductive molecules (N, N{\textquoteright}-diphenyl-1,4-phenylenediamine (DPPD), p-quaterphenyl (PQP), 2, 3, 7, 8, 12, 13, 17, 18-octaethyl-21H, 23H-porphyrin (OEP), and 29H, 31H-phthalocyanine (PC)) have been obtained by semiempirical HAM/3 and ZINDO MO calculations, respectively. The Al K alpha photoelectron spectra were simulated using Gaussian lineshape functions of an approximate linewidth 0.10 E-k (E-k = E-k{\textquoteright} - WD), where E-k{\textquoteright} is the vertical ionization potential (VIP) of each MO and WD is a shift to account for sample work function and other energy effects, as stated in previous studies. The theoretical valence spectra of the four conductive compounds are in good accordance with the observed ones. The theoretical UV-visible absorption curves of DPPD, PQP, OEP, and PC were obtained after AM1 calculations with COSMO option to reflect solvent effects. The absorption curves as simulated with Gaussian lineshape functions of a constant linewidth of 0.003 eV. Correspond well to the observed spectra. For PC, the simulated spectrum which consists of 0.5 inner protonation (IP) and 0.5 outer protonation (OP) types for PC-ring shows much better agreement with the experimental spectrum in H2SO4 than the spectrum of either TP or OP type alone.},
	keywords = {HAM-3, MODEL, OLIGOMERS, PHTHALOCYANINES, POLYMERS, STATES, XPS},
	isbn = {0009-2673},
	url = {<Go to ISI>://000085355700005},
	author = {Takaoka, K. and Maeda, S. and Miura, H. and Otsuka, T. and Endo, K. and Chong, D. P.}
}
@article {4932,
	title = {Theoretical X-ray photoelectron and emission spectra of C-, N-, and O-containing polymers by density-functional theory calculations using model molecules},
	journal = {Polymer Journal},
	volume = {32},
	number = {12},
	year = {2000},
	note = {ISI Document Delivery No.: 402CYTimes Cited: 4Cited Reference Count: 39},
	pages = {1030-1037},
	type = {Article},
	abstract = {The X-Ray photoelectron and emission spectra (XPS, XES) of C-, N-, and O-containing polymers [polyvinyl alcohol (PVA), polyethylene oxide (PEO), and dianhydride-4,4{\textquoteright}-oxydianiline (PMDA-ODA)] were simulated by deMon density-functional theory (DFT) calculations using the model molecules. The theoretical valence photoelectron and C, N, and O K alpha X-Ray emission spectra showed good agreement with some experimental ones. The combined analysis of the valence XPS and C, N, and O K alpha XES enables us to divide the observed valence electronic distribution into the individual contributions for p sigma-, p pi- and non-bonding MOs of the polymers.},
	keywords = {ALCOHOL), APPROXIMATION, C1S SPECTRA, ELECTRON BINDING-ENERGIES, electronic state, FILMS, MO METHOD, OLIGOMERS, PEO, PMDA-ODA), POLYIMIDE, polymer (PVA, SPECTROSCOPY, XES and XPS, XPS},
	isbn = {0032-3896},
	url = {<Go to ISI>://000166969500006},
	author = {Shimada, S. and Ida, T. and Endo, K. and Suhara, M. and Kurmaev, E. Z. and Chong, D. P.}
}
@article {4855,
	title = {X-ray photoelectron spectroscopy studies of the stability of Al/Mg/PET interfaces},
	journal = {Surface Review and Letters},
	volume = {7},
	number = {3},
	year = {2000},
	note = {ISI Document Delivery No.: 356MBTimes Cited: 3Cited Reference Count: 33},
	month = {Jun},
	pages = {227-233},
	type = {Article},
	abstract = {The interfacial chemistry of an Al/Mg/PET sample, prepared by thermally evaporating first Mg and then Al on to a polyethyleneterephthalate (PET) film, was studied by X-ray photoelectron spectroscopy (XPS). The Mg/PET system showed two types of Mg species, namely an O-Mg-C complex, from reaction with the carbonyl group on PET, and metal-like clusters. The deposition of Al results in intermetallic mixing, which is manifested by alloy formation and Mg enrichment at the surface. It appears that some Al atoms penetrate the Mg region to react with carbonyl groups in the PET and form an interfacial complex with O-Al-C bonding. The stability of this sample was studied on exposing it to air and then rinsing it with water. The metal overlayers are strongly modified by these treatments, although the bonding at the PET interface appears relatively unchanged.},
	keywords = {AL-MG ALLOYS, aluminum, conjugated polymers, LIGHT-EMITTING-DIODES, MAGNESIUM, METAL, POLY(P-PHENYLENE VINYLENE), POLYIMIDE INTERFACE, THIN-FILMS, XPS},
	isbn = {0218-625X},
	url = {<Go to ISI>://000089446100005},
	author = {Kono, M. and Wong, P. C. and Li, Y. S. and Mitchell, K. A. R.}
}
@article {4710,
	title = {Synthesis and characterization of AlPO4-36: a novel aluminophosphate molecular sieve with ATS structure},
	journal = {Microporous and Mesoporous Materials},
	volume = {32},
	number = {3},
	year = {1999},
	note = {ISI Document Delivery No.: 261CDTimes Cited: 16Cited Reference Count: 32},
	month = {Dec},
	pages = {241-250},
	type = {Article},
	abstract = {AlPO-36, the parent member of the ATS, molecular sieve structure type, has been synthesized hydrothermally from gels containing only Al and P oxides. Four series of syntheses were carried out to determine the best conditions for the preparation of AlPO-36 free of AlPO-H3, Characterization of the synthesis products was performed using X-ray diffraction (XRD), chemical analysis, scanning electron microscopy (SEM), N-2 adsorption, X-ray photoelectron spectroscopy (XPS) and Al-27 and P-31 MAS NMR. X-ray powder diffraction patterns are comparable to those previously reported for MAPO-36. (C) 1999 Elsevier Science B.V. All rights reserved.},
	keywords = {ADSORPTION, Al-27 and P-31 MAS NMR, AlPO-36, ATS structure type, FRAMEWORK TOPOLOGY, molecular sieves, scanning electron microscopy, SOLID-STATE NMR, THERMAL-STABILITY, VPI-5, WATER, XPS, XRD},
	isbn = {1387-1811},
	url = {<Go to ISI>://000083989500002},
	author = {Zahedi-Niaki, M. H. and Xu, G. Y. and Meyer, H. and Fyfe, C. A. and Kaliaguine, S.}
}
@article {4253,
	title = {Observations related to the phosphating of aluminium alloy 7075-T6 using a spraying technique},
	journal = {Journal of Materials Science},
	volume = {33},
	number = {6},
	year = {1998},
	note = {ISI Document Delivery No.: ZA655Times Cited: 5Cited Reference Count: 15},
	month = {Mar},
	pages = {1541-1547},
	type = {Article},
	abstract = {An initial review is made of the effects of changing parameters involved in forming a zinc phosphate coating layer by spraying an aluminium alloy 7075-T6. Various coatings were evaluated by X-ray photoelectron spectroscopy, scanning electron microscopy and adhesion tests. The coating solution reported represents a modification of that previously used for coating the same system by the dipping method (J. Mater. Sci. 31 (1996) 565), but for spraying it was necessary to add the accelerators KClO3 and NaNO2 in order to achieve an adequate phosphate layer. For this solution, the favoured coating conditions by spraying corresponded to 1 min at 85 degrees C. A significant effect on the phosphating process is also indicated for the polishing pre-treatment of the substrate; the coating formed on a surface polished by 1200 grid aluminium oxide sandpaper showed good adhesion to paint, whereas that polished with 1200 grid silicon carbide failed to form an adhesive phosphate coating. In general, conditions for spraying are less easy to control than for dipping, but directions are indicated for obtaining promising coatings by the former approach. (C) 1998 Chapman \& Hall.},
	keywords = {corrosion, XPS},
	isbn = {0022-2461},
	url = {<Go to ISI>://000072387800018},
	author = {Fang, J. and Wong, P. C. and Mitchell, K. A. R. and Foster, T.}
}
@article {4329,
	title = {A surface spectroscopic study of calcinated molybdenum-aluminum oxide model catalysts},
	journal = {Applied Surface Science},
	volume = {125},
	number = {3-4},
	year = {1998},
	note = {ISI Document Delivery No.: ZH199Times Cited: 7Cited Reference Count: 24},
	month = {Mar},
	pages = {293-299},
	type = {Article},
	abstract = {Supported molybdena model catalysts, prepared by wet deposition of ammonium molybdate on oxide-coated planar samples of aluminum, were studied especially as a function of calcination temperature (200, 350 and 450 degrees C). Characterizations by X-ray photoelectron spectroscopy (XPS), secondary ion mass spectrometry (SIMS) and secondary electron microscopy (SEM) indicate that the Mo disperses uniformly on the support at 450 degrees C. Observations of the Al(KLL) Auger peak, excited by bremsstrahlung radiation, and the corresponding Auger parameter, were taken to indicate the formation of a new surface bonding arrangement after calcination at this temperature. It is hypothesized that direct Mo-O-Al surface linkages are formed at 450 degrees C, and that this provides the driving force for the enhanced Mo dispersion observed. (C) 1998 Elsevier Science B.V.},
	keywords = {CO-MO-GAMMA-AL2O3, OXIDATION, RAMAN, THIN-FILMS, XPS},
	isbn = {0169-4332},
	url = {<Go to ISI>://000073082800005},
	author = {Leung, Y. L. and Flinn, B. J. and Wong, P. C. and Mitchell, K. A. R. and Smith, K. J.}
}
@article {4331,
	title = {X-ray photoelectron spectroscopy studies of the reduction of MoO3 thin films by NH3},
	journal = {Applied Surface Science},
	volume = {136},
	number = {1-2},
	year = {1998},
	note = {ISI Document Delivery No.: 133ZGTimes Cited: 7Cited Reference Count: 33},
	month = {Oct},
	pages = {147-158},
	type = {Article},
	abstract = {X-ray photoelectron spectroscopy (XPS) has been used to gain insight into surface reaction pathways associated with the nitridation by NH3 of MoO3 thin films grown on metallic substrates. The samples formed can be seen as model hydrodenitrogenation (HDN) catalysts, but the more-controlled surface morphology allows spectral features to be studied in the absence of charging effects that can interfere with such measurements on high-area samples. Observed core level and valence spectra are consistent with the MoO3 being reduced, but the degree of reduction depends on the reaction temperature. Heating to 350 degrees C indicates some conversion to Mo(+5) and {\textquoteright}O-rich{\textquoteright} Mo(+4) components, while heating to 450 degrees C and to 700 degrees C give respectively a {\textquoteright}N-rich{\textquoteright} Mo(+4) form and a Mo(+3) oxynitride as the dominant components. It is concluded that the nitridation of MoO3 by NH3 involves initial hydrogenation, with subsequent elimination of water, and the effective replacement of O by N as the reduction continues. Surface compositions determined here during the nitridation process contrast with conclusions reached previously for the evolution of bulk phases as deduced by X-ray diffraction. (C) 1998 Elsevier Science B.V. All rights reserved.},
	keywords = {ADSORPTION, ammonia, Auger, CATALYSTS, DECOMPOSITION, HYDRODENITROGENATION, MOLYBDENUM NITRIDES, MOO3, NH3, REDUCTION, SURFACE-AREA, X-ray photoelectron spectroscopy, XPS},
	isbn = {0169-4332},
	url = {<Go to ISI>://000076717000022},
	author = {Leung, Y. L. and Wong, P. C. and Mitchell, K. A. R. and Smith, K. J.}
}
@article {3917,
	title = {Accurate density functional calculation of core electron binding energies .5. Application to nitriles. Model molecules for polyacrylonitrile revisited},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {83},
	number = {2-3},
	year = {1997},
	note = {ISI Document Delivery No.: XC597Times Cited: 24Cited Reference Count: 30},
	month = {Feb},
	pages = {227-234},
	type = {Article},
	abstract = {A recent procedure for computing accurate core electron binding energies (CEBEs) via density functional theory (DFT) is applied to acetonitrile, propionitrile, 2-cyanopropane, acrylonitrile, methacrylonitrile and the 2-methylglutaronitrile conformer of lowest energy, The first three systems have been studied in the past as model compounds to interpret the XPS spectrum of polyacrylonitrile (PAN) using post-Hartree-Fock finite-difference calculations, in order to solve a controversy in the assignment of chemically shifted atoms in the C 1s region, This assignment is revisited with the unrestricted generalized transition-state model and a combined functional of Becke{\textquoteright}s 1988 exchange with Perdew{\textquoteright}s 1986 correlation. Using Dunning{\textquoteright}s correlation-consistent polarized valence triple zeta basis sets with scaling improvements, we obtain predicted CEBEs for gasphase acetonitrile, propionitrile and acrylonitrile in remarkable agreement with experiment (average absolute deviation 0.09 eV). The CEBEs of these systems confirm the overall trends of the previous attributions of their respective gas-phase XPS spectrum, except in the case of propionitrile. These results, as well as those on 2-cyanopropane, methacrylonitrile and 2-methylglutaronitrile, bring some additional information on the extrapolation of the results to the assignment of the C 1s contributions of polyacrylonitrile. (C) 1997 Elsevier Science B.V.},
	keywords = {APPROXIMATION, BASIS-SETS, computation, CORE LEVELS, density, functional theory, GAS-PHASE, NITRILES, POLYACRYLONITRILE, SPECTROSCOPY, X-ray photoelectron spectroscopy, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://A1997XC59700014},
	author = {Bureau, C. and Chong, D. P. and Lecayon, G. and Delhalle, J.}
}
@article {3562,
	title = {INVESTIGATIONS OF THE INTERFACE BETWEEN MAGNESIUM AND POLYETHYLENETEREPHTHALATE BY X-RAY PHOTOELECTRON-SPECTROSCOPY},
	journal = {Applied Surface Science},
	volume = {84},
	number = {3},
	year = {1995},
	note = {ISI Document Delivery No.: QK405Times Cited: 20Cited Reference Count: 15},
	month = {Mar},
	pages = {245-252},
	type = {Article},
	abstract = {The interfacial chemistry between in-situ thermally evaporated magnesium and a polyethyleneterephthalate (PET) film is studied by X-ray photoelectron spectroscopy (XPS). The initially deposited Mg atoms adsorb on the PET surface, via an addition reaction to the C=O groups, with the simultaneous formation of Mg-O and Mg-C bonds. Further metallization shows condensation in the agglomeration mode, with metallic clusters formed by adsorption on to the initial Mg at the PET interface. With exposure of the Mg/PET film to air, the interface does not change although the outer metallic component oxidizes. Rinsing this air-oxidized Mg/PET film with water removes all the magnesium and leaves a modified PET surface compared with its initial state.},
	keywords = {aluminum, CHEMISTRY, PLASMA, POLYMER INTERFACES, XPS},
	isbn = {0169-4332},
	url = {<Go to ISI>://A1995QK40500003},
	author = {Wong, P. C. and Li, Y. S. and Mitchell, K. A. R.}
}
@inbook {3448,
	title = {Modification of silica with a covalently attached antigen for use in immunosorbent assays},
	booktitle = {Proteins at Interfaces Ii - Fundamentals and Applications},
	series = {Acs Symposium Series},
	volume = {602},
	year = {1995},
	note = {ISI Document Delivery No.: BE38NTimes Cited: 2Cited Reference Count: 35Proceedings PaperSymposium on Proteins at Interfaces II - Fundamentals and Applications, at the 207th National Meeting of the American-Chemical-SocietyMAR 13-17, 1994SAN DIEGO, CAAmer Chem Soc, Div Colloid \& Surface Sci1155 SIXTEENTH ST NW, WASHINGTON, DC 20036},
	pages = {420-433},
	publisher = {Amer Chemical Soc},
	organization = {Amer Chemical Soc},
	address = {Washington},
	abstract = {This paper describes the preparation and characterization of a silica surface with a covalently coupled antigen, and gives an example of the use of the modified silica in immunosorbent assays. Silica beads and slides were cleaned with chromic acid and modified with 3-aminopropyltriethoxysilane. The carboxyl groups of a cyclic hexapeptide antigen, ferrichrome A, were coupled to the amine-modified silica using 1-ethyl,3,3-dimethylaminopropyl cabodiimide to promote formation of a peptide bond. Modified slides and beads were characterized with a combination of X-ray photoelectron spectroscopy and particle electrophoresis measurements, with the amount of ferrichrome A adsorbed of coupled to the beads being determined by solution depletion measurements.},
	keywords = {TEMPERATURE, XPS},
	isbn = {0097-61560-8412-3304-7},
	url = {<Go to ISI>://A1995BE38N00030},
	author = {Melzak, K. A. and Brooks, D. E.},
	editor = {Horbett, T. A. and Brash, J. L.}
}
@article {2912,
	title = {X-RAY PHOTOELECTRON SPECTROSCOPIC ANALYSIS OF CCA-TREATED WOOD},
	journal = {Holzforschung},
	volume = {47},
	number = {6},
	year = {1993},
	note = {ISI Document Delivery No.: ML941Times Cited: 17Cited Reference Count: 25},
	pages = {458-464},
	type = {Article},
	abstract = {Ponderosa pine and Douglas-fir wood sections were treated with CCA preservative. To elucidate the mechanism of fixation of the CCA, the wood surface was analyzed by X-ray photoelectron spectroscopy (XPS). CCA treatment increased C1 (carbon bonded to carbon and/or hydrogen) and decreased C2 (carbon bonded to one oxygen) in XPS C1s spectra, in both unextracted and pre-extracted sections. This suggested oxidation of hydroxyl groups on cellulose and/or lignin by CCA occurred, followed by the decarboxylation of carbonyl and carboxyl groups. However, the large changes in the state of the carbon atoms recorded during CCA treatment of unextracted wood would appear to include combined effects of the migration of extractives to analyzed surfaces as well as the oxidation of hydroxyl groups in wood by CCA. Accelerating the fixation produced more C1 than fixation at ambient temperatures. This increase in C1 also correlated with a higher resistance to preservative leaching in wood in which the CCA was fixed under accelerating conditions. Surface concentrations of the CCA components determined by XPS were lower in wood in which the fixation was accelerated, and this may contribute to their lower water repellency. CCA treatment enhanced the water repellency of wood, especially in the presence of extractives.},
	keywords = {CCA PRESERVATIVES, CHROMATED COPPER ARSENATE, ESCA ANALYSIS, FIXATION, LEACHING, LIGNIN, photoelectron spectroscopy, PINUS-PONDEROSA, PSEUDOTSUGA-MENZIESII, SURFACES, WATER REPELLENCY, X-RAY, XPS},
	isbn = {0018-3830},
	url = {<Go to ISI>://A1993ML94100002},
	author = {Ruddick, J. N. R. and Yamamoto, K. and Wong, P. C. and Mitchell, K. A. R.}
}
@article {2858,
	title = {X-RAY PHOTOELECTRON SPECTROSCOPIC STUDIES WITH A BIAS-POTENTIAL METHOD FOR STUDYING SILANE ALUMINUM INTERFACES},
	journal = {Journal of Materials Science Letters},
	volume = {12},
	number = {11},
	year = {1993},
	note = {ISI Document Delivery No.: LH254Times Cited: 17Cited Reference Count: 14},
	month = {Jun},
	pages = {844-846},
	type = {Article},
	keywords = {SURFACES, THIN-FILMS, XPS},
	isbn = {0261-8028},
	url = {<Go to ISI>://A1993LH25400024},
	author = {Leung, Y. L. and Yang, Y. P. and Wong, P. C. and Mitchell, K. A. R. and Foster, T.}
}
