@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 = {://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 {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 = {://000173548700008},
author = {Otsuka, T. and Koizumi, S. and Endo, K. and Kawabe, H. and Chong, D. P.}
}
@article {5058,
title = {Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules},
journal = {Journal of Computational Chemistry},
volume = {22},
number = {1},
year = {2001},
note = {ISI Document Delivery No.: 384EGTimes Cited: 6Cited Reference Count: 31},
month = {Jan},
pages = {102-108},
type = {Article},
abstract = {X-ray photoelectron and emission spectra (XPS and XES) of diamond and graphite have been analyzed by deMon density-functional theory (DFT) calculations using the model adamantane derivative (C10H12(CH3)(4)) and pyrene (C16H10) molecules, respectively. The theoretical valence photoelectron and C K alpha X-ray emission spectra for the allotrope are in good accordance with the experimental ones. The combined analysis of the valence XPS and C K alpha XES enables us to divide the valence electronic distribution into the individual contributions for p sigma-, and p pi -bonding MOs of the diamond and graphite, respectively. (C) 2000 John Wiley \& Sons, Inc.},
keywords = {APPROXIMATION, carbon allotrope, combined analysis of XPS and XES, DENSITY-FUNCTIONAL CALCULATION, DFT calculations, ELECTRON BINDING-ENERGIES, POLYMERS, RAY PHOTOELECTRON-SPECTRA, SILICON},
isbn = {0192-8651},
url = {://000165929000009},
author = {Endo, K. and Koizumi, S. and Otsuka, T. and Suhara, M. and Morohasi, T. and Kurmaev, E. Z. and Chong, D. P.}
}
@article {4501,
title = {Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach},
journal = {Journal of Chemical Physics},
volume = {111},
number = {21},
year = {1999},
note = {ISI Document Delivery No.: 255TCTimes Cited: 34Cited Reference Count: 52},
month = {Dec},
pages = {9485-9492},
type = {Article},
abstract = {A procedure for calculating core-electron binding energies (CEBEs), based on a total-energy difference approach within Kohn-Sham density functional theory, was investigated. Ten functional combinations and several basis sets (including unscaled, scaled, and core-valence correlated functions) were studied using a database of reliable observed CEBEs. The functionals designed by Perdew and Wang (1986 exchange and 1991 correlation) were found to give the best performance with an average absolute deviation from experiment of 0.15 eV. The scaled basis sets did not perform satisfactorily, but it was found that the core-valence correlated cc-pCVTZ basis functions were an excellent alternative to the cc-pV5Z set as they provided equally accurate results and could be applied to larger molecules. (C) 1999 American Institute of Physics. [S0021-9606(99)30742-X].},
keywords = {APPROXIMATION, CALCULATIONS, CORRELATED MOLECULAR, EXCHANGE-ENERGY, GAS, GAUSSIAN-BASIS SETS, METHANE, MODEL MOLECULES, POLYACRYLONITRILE, RAY PHOTOELECTRON-SPECTRA, ZETA BASIS-SET},
isbn = {0021-9606},
url = {://000083685400006},
author = {Cavigliasso, G. and Chong, D. P.}
}
@article {4415,
title = {Theoretical valence XPS and UV-visible absorption spectra of four leucodyes using MO calculations},
journal = {Bulletin of the Chemical Society of Japan},
volume = {71},
number = {4},
year = {1998},
note = {ISI Document Delivery No.: ZP865Times Cited: 8Cited Reference Count: 26},
month = {Apr},
pages = {807-816},
type = {Article},
abstract = {Semiempirical HAM/3 MO program was used to obtain the theoretical valence X-ray photoelectron spectra (XPS) of the two leuco dyes (2{\textquoteright}-anilino-6{\textquoteright}-diethylamino-3{\textquoteright}-methylspiro[isobenzofuran-1(3H),9{\textquoteright}-[9H] xanthene]-3-one (DEAMAF) and 3,3-bis(4-dimethylaminophenyl)-6-dimethylamino-1(3H)-isobenzofuranone (CVL)) and UV-visible adsorption spectra of the four leuco dyes (DEAMAF, CVL, 2{\textquoteright}-chloro-6{\textquoteright}-diethylamino-3{\textquoteright}-methylspiro[isobenzofuran-1 (3H),9{\textquoteright}-[9H]xanthene]3-one (DEAMCF), and 3{\textquoteright},6{\textquoteright}-bis(diethylamino)-spiro [isobenzofuran-1 (3H),9{\textquoteright}-[9H]]xanthene]-3-one (Rhodamine B base). The calculated Al K alpha photoelectron spectra were obtained using Gaussian lineshape functions of an approximate linewidth 0.10E(k) (E-k = E{\textquoteright}(k) -WD), where E{\textquoteright}(k) is the vertical ionization potential (VIP) of each MO and WD is a shift to account for sample work function, polarization energy and other energy effects. On the other hand, the absorption curves were simulated with Gaussian lineshape functions of a constant linewidth of 0.02 eV. The theoretical valence energy levels corresponded well to the spectra of two leuco dyes observed 0-40 eV, while the simulated adsorption spectra were shifted for a good fit with the experimental solution spectra in the range of 250-700 nm.},
keywords = {HAM-3, MODEL, POLYMERS, RAY PHOTOELECTRON-SPECTRA},
isbn = {0009-2673},
url = {://000073796400006},
author = {Takaoka, K. and Maeda, S. and Miura, H. and Endo, K. and Chong, D. P.}
}