@article {1467,
	title = {Chemical reaction of nitric oxides with the 5-1DB defect of the single-walled carbon nanotube},
	journal = {J. Phys. Chem. B},
	volume = {110},
	number = {5},
	year = {2006},
	note = {ISI Document Delivery No.: 011QXTimes Cited: 15Cited Reference Count: 39},
	month = {Feb},
	pages = {1999-2005},
	type = {Article},
	abstract = {<p>In this work, we applied a two-layered ONIOM (B3LYP/6-31G(d):UFF) method to study the reaction of nitric oxides with a 5-1DB defect on the sidewall of the single-walled carbon nanotube (SWCNT). We have chosen a suitable ONIOM model for the calculation of the SWCNT based on the analyses of the frontier molecular orbitals,, local density of states, and natural bond orbitals. Our calculations clearly indicate that the 5-1DB defect is the chemically active center of the SWCNT. In the reaction of nitric oxides with the defected SWCNT, the 5-1DB defect site can capture a nitrogen atom from nitric oxides, yielding the N-substitutionally doped SWCNT. We have explored the reaction pathway in detail. Our work verifies the chemical reactivity of the 5-1DB defects of the SWCNTs, indicates that the 5-1DB defect is a possible site for the functionalization of the SWCNTs, and demonstrates a possible way to fabricate position controllable substitutionally doped SWCNTs with a low doping concentration under mild conditions via some simple chemical reactions.</p>},
	keywords = {AB-INITIO, BORON, chemisorption, density, DOPED CARBON, MOLECULAR-MECHANICS, NITROGEN, ONIOM, OPTIMIZATION, sensors},
	isbn = {1520-6106},
	url = {<Go to ISI>://000235284300009},
	author = {Liu, L. V. and Tian, W. Q. and Y. A. Wang*}
}
@article {533,
	title = {Structure determination of Cu(410)-O using X-ray diffraction and DFT calculations},
	journal = {Surface Science},
	volume = {516},
	number = {1-2},
	year = {2002},
	note = {ISI Document Delivery No.: 594AQTimes Cited: 12Cited Reference Count: 52},
	month = {Sep},
	pages = {16-32},
	type = {Article},
	abstract = {The Cu(4 1 0)-O surface, involving a 0.5 monolayer (ML) coverage of oxygen, is known to be extremely stable and a range of Cu(1 0 0) vicinal. surfaces facet to (4 1 0) in the presence of adsorbed oxygen. A new surface X-ray diffraction investigation of this surface has been conducted to determine its structure, and the detailed structural parameter values obtained are compared with the results of a density functional theory (DFT) calculation. The results show that the metal structure is unreconstructed, with the oxygen forming an overlayer with 0.25 ML O atoms at near-colinear step-edge sites and 0.25 NIL O atoms at mid-terrace hollow sites, approximately 0.6 Angstrom above the terraces. The large number of independent structural parameters potentially relevant to this vicinal surface presents a significant challenge for unique structural optimisation, but various missing row reconstruction models can be clearly excluded. Two detailed structural solutions are identified which give equally acceptable fits to the X-ray diffraction data after imposition of a Lennard-Jones penalty factor. These models differ especially in the O positions, but one is found to be more favoured by comparison with the results of the DFT calculations, and by considerations based on bond lengths and valence. Substantial relaxations from the bulk metal positions occur for the outermost Cu atoms; the ability of the vicinal surface to relax in this way may help to account for its stability compared with the missing row reconstruction induced by oxygen chemisorption on the Cu(1 0 0) surface. (C) 2002 Elsevier Science B.V. All rights reserved.},
	keywords = {ADSORPTION, and, and topography, chemisorption, copper, CU(100), DETERMINATION, DIFFRACTION, ENERGY ION-SCATTERING, INITIO MOLECULAR-DYNAMICS, MISSING-ROW, MORPHOLOGY, OXYGEN, OXYGEN-INDUCED RECONSTRUCTION, RECONSTRUCTION, reflection, relaxation and reconstruction, roughness, SCANNING-TUNNELING-MICROSCOPY, SURFACE, surface structure, SURFACE-STRUCTURE, SURFACES, VICINAL COPPER SURFACES, vicinal single crystal, WAVE BASIS-SET, X-ray scattering},
	isbn = {0039-6028},
	url = {<Go to ISI>://000178027000003},
	author = {Vlieg, E. and Driver, S. M. and Goedtkindt, P. and Knight, P. J. and Liu, W. and Ludecke, J. and Mitchell, K. A. R. and Murashov, V. and Robinson, I. K. and de Vries, S. A. and Woodruff, D. P.}
}
@article {5117,
	title = {Tensor LEED analysis for the electrodeposited Pt(111)-(3x3)-Ag,I surface structure},
	journal = {Surface Science},
	volume = {490},
	number = {3},
	year = {2001},
	note = {ISI Document Delivery No.: 473XWTimes Cited: 5Cited Reference Count: 34},
	month = {Sep},
	pages = {256-264},
	type = {Article},
	abstract = {A crystallographic analysis is reported using low-energy electron diffraction (LEED) in the tensor LEED approach for the electrodeposited coadsorption (3 x 3) structure with 4/9 monolayer (ML) of silver and 4/9 ML of iodine on the Pt(1 1 1) surface. The structure approximates a two-layer slice of bulk AgI cut parallel to its (1 1 1) plane and superimposed on the substrate with the Ag atoms in contact with the topmost Pt(1 1 1) layer, and the I atoms forming an overlayer on the Ag atoms. There are two types of Ag atoms in the (3 x 3) unit mesh; one type bonds to a single Pt atom, while the other type bonds to three Pt atoms. The average Ag-Pt bond distances are close to 2.48 and 2.82 (A) over circle respectively for the one and three-coordinate Ag atoms, but both types of Ag atoms bond to three I atoms with an average Ag-I distance of 2.67 (A) over circle. No significant corrugation is observed for either the I layer or the Ag layer. (C) 2001 Elsevier Science B.V. All rights reserved.},
	keywords = {ADSORBATES, ADSORPTION, AG, chemisorption, ELECTROCHEMISTRY, ENERGY-ELECTRON-DIFFRACTION, IODINE, LOW ENERGY ELECTRON DIFFRACTION (LEED), METAL-SURFACES, platinum, PT(111), SCANNING-TUNNELING-MICROSCOPY, silver},
	isbn = {0039-6028},
	url = {<Go to ISI>://000171075300007},
	author = {Labayen, M. and Harrington, D. A. and Saidy, M. and Mitchell, K. A. R.}
}
@article {4655,
	title = {Tensor LEED analysis for the Cu(111)-(root x root 7)R19.1 degrees-S surface structure},
	journal = {Surface Science},
	volume = {441},
	number = {2-3},
	year = {1999},
	note = {ISI Document Delivery No.: 253RWTimes Cited: 11Cited Reference Count: 36},
	month = {Nov},
	pages = {425-435},
	type = {Article},
	abstract = {A tensor LEED analysis is reported for the (root 7 x root 7)R19.1 degrees structure formed by S at the Cu(lll)surface. A new structural model is found which corresponds to a modified version of the copper sulphide overlayer model first proposed by Domange and Oudar. In that model, the topmost layer has 3/7 monolayer each of Cu and S atoms, but the modification involves one S atom per unit mesh moving down to displace a Cu atom from the second metal layer. Relaxations among the topmost Cu atoms result in one S atom being effectively three-fold coordinate while the other two are sixfold coordinate and 12-fold coordinate: the averaged S-Cu bond lengths are indicated to equal 2.19, 2.47 and 2.62 Angstrom respectively. Some discussion is included of factors that may influence this choice of surface structure. (C) 1999 Elsevier Science B.V. All rights reserved.},
	keywords = {ADSORPTION, chemisorption, copper, ENERGY-ELECTRON-DIFFRACTION, LAYERS, low energy electron diffraction, LOW INDEX SINGLE CRYSTAL, METAL-SURFACES, MOLECULE, RAY STANDING-WAVE, RECONSTRUCTION, RU(0001), SUBSTRATE, SULFUR, sulphur, SURFACE, surface reconstruction},
	isbn = {0039-6028},
	url = {<Go to ISI>://000083570400024},
	author = {Saidy, M. and Mitchell, K. A. R.}
}
@article {4657,
	title = {Tensor LEED analysis for the Ni(111)-(root 7 x root 7)R19.1 degrees-P surface structure: Comparison with other root 7 systems},
	journal = {Surface and Interface Analysis},
	volume = {28},
	number = {1},
	year = {1999},
	note = {ISI Document Delivery No.: 234JZTimes Cited: 1Cited Reference Count: 36Asia-Pacific Surface and Interface Analysis Conference 1998 (APSIAC 98)NOV 30-DEC 04, 1998SINGAPORE, SINGAPORE},
	month = {Aug},
	pages = {84-91},
	type = {Proceedings Paper},
	abstract = {A crystallographic analysis is reported using low-energy electron diffraction (LEED) in the tensor LEED approach for the (root 7 x root 7)R19.1 degrees structure formed by 3/7 monolayer of phosphorus at the Ni(111) surface. This surface has a novel structure in which each phosphorus atom bonds to seven neighbouring Ni atoms, four in the top layer and three in the second layer, at an average distance close to 2.39 Angstrom. Formally this reconstruction involves three neighbouring Ni atoms in a triangular arrangement per unit mesh of the original unreconstructed surface being replaced by three phosphorus atoms. A discussion is included of the structural relaxations that occur in this surface as the demands of Ni-P bonding are balanced against those for Ni-Ni and P-P contributions. Comparisons are made with the root 7 reconstructions observed for related systems, including those for P/Rh(111), S/Pd(111) and S/Cu(111). Copyright (C) 1999 John Wiley \& Sons, Ltd.},
	keywords = {(ROOT-3X-ROOT-3)R30-DEGREES, analysis, chemisorption, CRYSTALLOGRAPHIC, ENERGY-ELECTRON-DIFFRACTION, LEED, METAL-SURFACES, Ni, NI(111), P, RAY STANDING-WAVE, RECONSTRUCTION, RELAXATIONS, SUBSTRATE, SULFUR},
	isbn = {0142-2421},
	url = {<Go to ISI>://000082482200018},
	author = {Saidy, M. and Zhou, M. Y. and Mitchell, K. A. R.}
}
@article {4062,
	title = {LEED crystallographic analysis for the Rh(111)-(root 7x root 7)R19.1 degrees-P surface structure},
	journal = {Surface Science},
	volume = {372},
	number = {1-3},
	year = {1997},
	note = {ISI Document Delivery No.: WF207Times Cited: 7Cited Reference Count: 32},
	month = {Feb},
	pages = {312-322},
	type = {Article},
	abstract = {A recent communication [11] reported a novel structure for the (root 7 x root 7)R19.1 degrees reconstruction formed by P on the Rh(111) surface, and the present paper details the associated tensor LEED analysis. This reconstruction involves a packed arrangement of Rh pentagons and triangles for the topmost layer, with P atoms at 3/7 monolayer coverage occupying eight-coordinate sites created by the Rh pentagons. The nearly flat, densely packed Rh-P mixed layer (density of five Rh and three P atoms per seven Rh atoms in the substrate unit mesh) appears to provide a major stabilizing effect on this surface. The average P-Rh bond distance is indicated to be 2.52 Angstrom, slightly longer than that (2.38 A) in bulk Rh2P where the P atoms are also eight-coordinate. Some similarities are noted with the corresponding (rv (7) over bar x root 7)R19.1 degrees structures formed by S on the Pd(111), Cu(111) and Ag(111) surfaces.},
	keywords = {chemisorption, ENERGY ELECTRON-DIFFRACTION, HETEROCYCLIZATION SITES, low energy electron diffraction, low index single crystal surface, METAL-SURFACES, microscopy, PHOSPHORUS, rhodium, SULFIDED PD(111) SURFACE, SURFACE RELAXATION AND RECONSTRUCTION, TENSOR LEED},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1997WF20700043},
	author = {Liu, W. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {4061,
	title = {The structure of the Pd(111)-(root 7x root 7)R19.1 degrees-S surface: comparison with the corresponding P/Rh(111) surface},
	journal = {Surface Science},
	volume = {393},
	number = {1-3},
	year = {1997},
	note = {ISI Document Delivery No.: YP959Times Cited: 15Cited Reference Count: 35},
	month = {Dec},
	pages = {L119-L125},
	type = {Letter},
	abstract = {The structure of the Pd(lll)-(root 7 x root 7)R19.1<degrees-S surface has been determined by low-energy electron diffraction and has been shown to involve a reconstructed topmost metal layer based on a packed arrangement of Pd pentagons and triangles, with S atoms at 3/7 monolayer coverage occupying eight-coordinate sites at the centre of each Pd pentagon. Comparisons are made with the structure recently determined for the corresponding P/Rh(lll) system. In both cases, the atomic density in the reconstructed layer increases to five metal atoms and three chemisorbed atoms for every seven atoms in the regular metal surface. Some details are closely similar between the two systems, but an intriguing difference is also indicated. In S/Pd(lll), four metal atoms in each pentagonal ring appear close to hcp-type three-fold sites, while the other is close to a fee-type three-fold site. This contrasts with the situation for the topmost layer of the P/Rh(lll) system, for which the reversed lateral registry has been reported (i.e. the atoms of each pentagonal ring occupy three-fold sites where four are of the fee type and one of the hcp type). (C) 1997 Elsevier Science B.V.},
	keywords = {ADSORBATE STRUCTURE, ARRANGEMENT, chemisorption, CRYSTAL SURFACES, CRYSTALLOGRAPHY, ENERGY-ELECTRON-DIFFRACTION, LEED INTENSITY ANALYSIS, low energy electron diffraction crystallography, LOW INDEX SINGLE, METAL-SURFACES, palladium, PD(111) SURFACE, RECONSTRUCTION, SULFUR, sulphur, surface structure},
	isbn = {0039-6028},
	url = {<Go to ISI>://000071333200009},
	author = {Liu, W. and Mitchell, K. A. R. and Berndt, W.}
}
@article {3547,
	title = {A LEED CRYSTALLOGRAPHIC ANALYSIS FOR THE HALF MONOLAYER STRUCTURE FORMED BY O AT THE ZR(0001) SURFACE},
	journal = {Surface Science},
	volume = {342},
	number = {1-3},
	year = {1995},
	note = {ISI Document Delivery No.: TH886Times Cited: 32Cited Reference Count: 35},
	month = {Nov},
	pages = {272-280},
	type = {Article},
	abstract = {A tensor LEED analysis has been made for the half monolayer structure formed by O absorbed at the Zr(0001) surface. The analysis uses intensity-versus-energy curves for eight independent diffracted beams measured at normal incidence. The best correspondence with the experimental intensity data is for a model in which O atoms occupy octahedral holes in an unreconstructed metallic structure, with 0.25 ML between the first and second metal layers, and another 0.25 ML between the second and third metal layers. These two (2 X 2)-O arrays are displaced laterally from one another by an unit translational vector of the Zr(0001) substrate. The O atoms induce both vertical and lateral relaxations in the three topmost Zr layers; the largest displacements being found in the second Zr layer. The averaged O-Zr bond length is 2.28 Angstrom, about 0.02 Angstrom shorter than the value in bulk ZrO.},
	keywords = {0001 SURFACE, 2)-O, ALPHA-AL2O3, chemisorption, ENERGY-ELECTRON-DIFFRACTION, INDUCED RECONSTRUCTION, LOW ENERGY ELECTRON DIFFRACTION (LEED), LOW INDEX SINGLE CRYSTAL, OXIDATION, OXYGEN, SURFACE RELAXATION, SURFACES, X, ZIRCONIUM},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1995TH88600034},
	author = {Wang, Y. M. and Li, Y. S. and Mitchell, K. A. R.}
}
@article {3429,
	title = {LEED CRYSTALLOGRAPHIC DETERMINATION FOR THE RESTRUCTURED SURFACE FORMED BY PHOSPHORUS BONDED AT CU(110)},
	journal = {Chemical Physics},
	volume = {198},
	number = {1-2},
	year = {1995},
	note = {ISI Document Delivery No.: RT464Times Cited: 2Cited Reference Count: 34},
	month = {Sep},
	pages = {235-243},
	type = {Article},
	abstract = {LEED crystallography is used to study the ordered ((2)(-11) (2)) surface structure formed on reacting PH3 with the Cu(110) surface followed by an anneal at 720 K. Intensity-versus-energy curves were measured with a video system for 13 diffracted beams at normal incidence, and they were analyzed with multiple-scattering calculations. The best correspondence between experimental and calculated I(E) curves indicates a new type of structural model in which a half-monolayer of P reconstructs the original metal surface, in effect by adding a quarter-monolayer of Cu atoms to form rows in the [112] direction. In this structure, each adsorbed P atom has six-fold coordination, and all Cu atoms in the top two metal layers bond to two P atoms. The average P-Cu length is 2.33 Angstrom, in reasonable correspondence with expectation from the structure of bulk Cu3P. Comparsions are made with other related systems.},
	keywords = {chemisorption, CRYSTAL-STRUCTURE, ENERGY ELECTRON-DIFFRACTION, OXYGEN},
	isbn = {0301-0104},
	url = {<Go to ISI>://A1995RT46400019},
	author = {Liu, W. and Vu, D. T. and Mitchell, K. A. R.}
}
@article {3430,
	title = {A NOVEL SURFACE-STRUCTURE - RH(111)-(ROOT-7X-ROOT-7)R19.1-DEGREES-P},
	journal = {Journal of the American Chemical Society},
	volume = {117},
	number = {49},
	year = {1995},
	note = {ISI Document Delivery No.: TK382Times Cited: 7Cited Reference Count: 26},
	month = {Dec},
	pages = {12344-12345},
	type = {Note},
	keywords = {acetylene, chemisorption, CYCLOTRIMERIZATION, ENERGY-ELECTRON-DIFFRACTION, HETEROCYCLIZATION SITES, INTERMEDIATE, MOLECULAR PATHWAYS, palladium, SUBSTRATE, SULFIDED PD(111) SURFACE},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1995TK38200041},
	author = {Liu, W. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {3559,
	title = {Tensor LEED analysis for the Rh(110)-(3x2)-S surface structure},
	journal = {Surface Science},
	volume = {344},
	number = {3},
	year = {1995},
	note = {ISI Document Delivery No.: TQ239Times Cited: 6Cited Reference Count: 26},
	month = {Dec},
	pages = {258-266},
	type = {Article},
	abstract = {A tensor LEED analysis for the Rh(110)-(3 x 2)-S surface supports an arrangement of chemisorbed S atoms at 2/3 monolayer coverage on a basically unreconstructed metallic structure. Alternating [1(1) over bar0$] channels in the metal surface are occupied differently, although each has two S atoms per unit mesh. In one set, the S atoms occupy long-bridge and centre sites with a constant separation along the channel of 4.03 Angstrom. In the other set of channels, all S atoms occupy equivalent positions, displaced from regular centre sites by 0.39 Angstrom, to give successive S to S separations of 3.47 and 4.60 Angstrom. The long-bridge site bonding is a novel feature which is facilitated by the neighbouring topmost Rh atoms relaxing laterally by about 0.27 Angstrom perpendicular to the [1(1) over bar0$] row. Bucklings of 0.20 and 0.10 Angstrom are indicated to occur in the first and second Rh layers respectively; the latter value essentially equals that (0.11 Angstrom) reported earlier for the corresponding half monolayer c(2 x 2) surface. For S atoms at or near centre sites in the (3 x 2) structure, the average S-Rh bond distances are 2.42 and 2.29 Angstrom to the first and second layer Rh atoms respectively; the corresponding values at the long-bridge sites are 2.20 and 2.27 Angstrom.},
	keywords = {chalcogens, chemisorption, CRYSTAL SURFACES, ENERGY-ELECTRON-DIFFRACTION, GENERAL TRENDS, LOW ENERGY ELECTRON DIFFRACTION (LEED), LOW INDEX SINGLE, rhodium, SULFUR ADSORPTION, SURFACE RELAXATION AND RECONSTRUCTION},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1995TQ23900020},
	author = {Wong, K. C. and Liu, W. and Mitchell, K. A. R.}
}
@article {3432,
	title = {What determines the structures formed by oxygen at low index surfaces of copper?},
	journal = {Progress in Surface Science},
	volume = {50},
	number = {1-4},
	year = {1995},
	note = {ISI Document Delivery No.: TL808Times Cited: 25Cited Reference Count: 3515th Biennial Canadian Conference on Surface Science (Surface Canada 95)MAY 25-27, 1995WATERLOO, CANADACanadian Soc Chem, Div Surface Sci, Canadian Assoc Physicists},
	month = {Sep-Dec},
	pages = {247-257},
	type = {Proceedings Paper},
	abstract = {This article reviews structural details from tensor LEED analyses for three oxygen on copper surfaces, specifically those designated Cu(11O)-(2x1)-O, Cu(110)-c(6x2)-O and Cu(100)-(2 root 2x root 2)R45 degrees-O. Certain common features are identified and discussed. It appears that these particular structures receive some stability from being able to fit O-Cu-O building blocks, of the sort needed to construct bulk Cu2O, on to the Cu substrates. Each O atom maintains a four-coordinate status, while simultaneously allowing reasonable O-Cu bond lengths. Comparisons are made with other related systems, namely O at Ni and N at Cu surfaces.},
	keywords = {chemisorption, CU(110), ENERGY-ELECTRON-DIFFRACTION, INDUCED RECONSTRUCTIONS, LEED ANALYSIS, METAL-SURFACES, SCATTERING},
	isbn = {0079-6816},
	url = {<Go to ISI>://A1995TL80800021},
	author = {Liu, W. and Wong, K. C. and Zeng, H. C. and Mitchell, K. A. R.}
}
@article {2866,
	title = {LEED CRYSTALLOGRAPHIC STUDIES FOR THE RH(100)-P(2X2)-S AND RH(100)-C(2X2)-S SURFACE-STRUCTURES},
	journal = {Surface Science},
	volume = {281},
	number = {1-2},
	year = {1993},
	note = {ISI Document Delivery No.: KH844Times Cited: 13Cited Reference Count: 40},
	month = {Jan},
	pages = {21-32},
	type = {Article},
	abstract = {New LEED intensity-versus-energy curves have been measured for the p(2 x 2) and c(2 x 2) surface structures formed by the chemisorption and annealing of H2S on to the (100) surface of rhodium, and the data analyzed with multiple scattering calculations to investigate structural details. Bucklings are indicated in the second metal layer of magnitudes 0.01 and 0.06 angstrom for the c(2 x 2) and p(2 x 2) surfaces respectively; for the latter structure the top layer metal atoms are laterally relaxed by around 0.05 angstrom. A surprising feature in the present work concerns the possibility that S is displaced laterally from the symmetrical centre site of 4-fold coordination, by around 0.27 angstrom, toward bridge sites. This shifting of S has a small, but definite, effect on the intensity curves of the higher order fractional beams. At this time, it does not appear as an artefact introduced by uncertainties in the direction of incidence, the second metal layer buckling or the surface Debye temperature.},
	keywords = {chemisorption, ENERGY ELECTRON-DIFFRACTION, INDUCED RELAXATION, RECONSTRUCTION, RH(100), SULFUR},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1993KH84400009},
	author = {Liu, W. and Lou, J. R. and Mitchell, K. A. R.}
}
@article {7249,
	title = {LEED CRYSTALLOGRAPHIC STUDIES FOR THE CU(110)-(2 X 3)-N SURFACE-STRUCTURE},
	journal = {Surface Science},
	volume = {271},
	number = {3},
	year = {1992},
	note = {ISI Document Delivery No.: JA639Times Cited: 19Cited Reference Count: 31},
	month = {Jun},
	pages = {519-529},
	type = {Article},
	abstract = {An initial multiple-scattering analysis of LEED intensities has been performed for the Cu(110)-(2 x 3)-N surface structure. R-factor analysis supports neither simple N overlayer models nor models with Cu(100)-type top-layer reconstructions. The best correspondence between calculated and experimental intensities appears with models where every other [001] row is missing, similar to that observed for the Cu(110)-(2 x 1)-O surface. The favoured surface structure has N atoms chemisorbed on long-bridge sites such that chains of (Cu(a)-N-Cu(b)-N-Cu(a))x create a surface analogous to the ideal Cu3N(110) surface, except that every third N atom is missing from the surface chains. There is evidence that lateral displacement of copper atoms from the ideal positions leads to two different N-Cu surface bond lengths with values near 1.83 and 1.90 angstrom. Each N atom also bonds to two Cu atoms in the second layer with equal bond lengths of about 1.88 angstrom.},
	keywords = {ADSORPTION, AES, chemisorption, CU(110)(2X3)-N STRUCTURE, ENERGY ELECTRON-DIFFRACTION, NI(110), NITRIDE, NITROGEN, RECONSTRUCTION, SITE},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1992JA63900025},
	author = {Grimsby, D. T. V. and Zhou, M. Y. and Mitchell, K. A. R.}
}
@article {6947,
	title = {FURTHER LEED INVESTIGATIONS OF MISSING ROW MODELS FOR THE CU(100)-(2-SQUARE-ROOT-2XSQUARE-ROOT-2)R45-DEGREES-O SURFACE-STRUCTURE},
	journal = {Surface Science},
	volume = {239},
	number = {3},
	year = {1990},
	note = {ISI Document Delivery No.: EP148Times Cited: 50Cited Reference Count: 17},
	month = {Dec},
	pages = {L571-L578},
	type = {Letter},
	abstract = {Multiple scattering calculations have been made for a series of models for the O on Cu(100) chemisorption system in which there are missing atoms in the topmost metal layer, as well as additional missing row models to those considered previously. The best correspondence between experimental and calculated LEED intensities yet reached for the (2 square-root 2 X square-root 2)R45-degrees surface structure is obtained by extending the recently proposed missing row model [Surf. Sci. 208 (1989) L7] to include a 0.30 angstrom lateral relaxation for top layer copper atoms adjacent to the missing rows, and small (around 0.10 angstrom) vertical relaxations in both the first and second copper layers.},
	keywords = {chemisorption, CU(100), DIFFRACTION, OXYGEN},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1990EP14800005},
	author = {Zeng, H. C. and Mitchell, K. A. R.}
}
@article {6940,
	title = {OXYGEN ON CU(100) SURFACE-STRUCTURE STUDIED BY SCANNING TUNNELING MICROSCOPY AND BY LOW-ENERGY-ELECTRON-DIFFRACTION MULTIPLE-SCATTERING CALCULATIONS},
	journal = {Physical Review B},
	volume = {42},
	number = {18},
	year = {1990},
	note = {ISI Document Delivery No.: EP284Times Cited: 55Cited Reference Count: 19},
	month = {Dec},
	pages = {11926-11929},
	type = {Note},
	abstract = {A scanning-tunneling-microscopy study for a surface formed by the chemisorption of oxygen on Cu(100) and displaying a (2 square-root 2 X square-root 2)R 45-degrees low-energy-electron-diffraction (LEED) pattern shows the expected rotationally related domains but no unambiguous evidence for coexisting regions of c (2X2) symmetry. There is a clear pairing of atomic rows, but a low corrugation (less-than-or-similar-to 0.2 angstrom). These features are consistent with results from a new LEED multiple-scattering analysis applied to six diffracted beams for normal incidence. The missing-row model recently proposed [Zeng et al., Surf. Sci. 208, L7 (1989)] is extended to include a 0.30-angstrom lateral relaxation for top-layer copper atoms adjacent to the missing rows, and small (around 0.10-angstrom) vertical relaxations in both the first and second copper layers. These features yield the best correspondence between experimental and calculated LEED intensities yet reached for this surface structure.},
	keywords = {chemisorption, copper},
	isbn = {0163-1829},
	url = {<Go to ISI>://A1990EP28400055},
	author = {Woll, C. and Wilson, R. J. and Chiang, S. and Zeng, H. C. and Mitchell, K. A. R.}
}
