@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 {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 {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 {3856,
	title = {LEED crystallographic analysis for the Rh(111)-(2x1)-O surface structure},
	journal = {Surface Science},
	volume = {360},
	number = {1-3},
	year = {1996},
	note = {ISI Document Delivery No.: UX923Times Cited: 29Cited Reference Count: 32},
	month = {Jul},
	pages = {137-143},
	type = {Article},
	abstract = {A tensor LEED analysis is reported For the Rh(111)-(2 x 1)-O surface structure in which atoms in the O overlayer chemisorb close to the regular (fcc type) three-fold hollow sites for half-monolayer coverage. The structure shows significant relaxations: for example, a buckling of about 0.07 Angstrom is indicated in the first metal layer and O appears to displace laterally by about 0.05 Angstrom. The individual O-Rh bond lengths are around 2.01 and 1.92 Angstrom to top layer Rh atoms, which bond to two and one O atoms, respectively, but the average value (1.98 Angstrom) is close to that in bulk RhO2 (1.96 Angstrom). Comparison is also made with the previously determined O-Rh bond lengths in the Rh(110)-p2mg(2 x 1) surface structure.},
	keywords = {CLOSE-PACKED SURFACE, EJECTION, ENERGY-ELECTRON-DIFFRACTION, LAYER, low energy electron diffraction, low index single crystal surfaces, OXYGEN, P(2X2)O/RH(111), RECONSTRUCTION, RELAXATIONS, RH(111), rhodium, surface relaxations, THERMAL-DESORPTION},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1996UX92300022},
	author = {Wong, K. C. and Liu, W. and Mitchell, K. A. R.}
}
@article {3488,
	title = {A STRUCTURAL STUDY OF PD/CU(100) SURFACE ALLOYS},
	journal = {Surface Science},
	volume = {337},
	number = {1-2},
	year = {1995},
	note = {ISI Document Delivery No.: RQ749Times Cited: 33Cited Reference Count: 54},
	month = {Aug},
	pages = {79-91},
	type = {Article},
	abstract = {The structures formed by one-half and one monolayer (ML) of Pd evaporated onto Cu(100) at 300 K were studied by low energy electron diffraction (LEED), medium energy ion scattering (MEIS), thermal desorption spectroscopy (TDS), and embedded atom method (EAM) calculations. In the half monolayer case, the LEED I(E) curves are consistent with the established c(2 x 2) surface alloy model. The MEIS data, however, suggest that a fraction of the Pd (similar to 1/4) is in {\textquoteright}{\textquoteright}second layer{\textquoteright}{\textquoteright} sites, in agreement with previous LEIS, TDS and XPS forward scattering measurements. The EAM simulations support the formation of alloy islands, providing a mechanism for the covering of some Pd atoms. As the deposition proceeds, however, this island formation is indicated to occur preferentially over clean copper. In the one monolayer case, a p(2 x 2)-p4g LEED pattern is observed. Analysis of the I(E) curves suggests that this arises from (100) Pd packed above the c(2 x 2) alloy. EAM calculations confirm the stability of this model. Evidence from MEIS and TDS, however, shows that the one monolayer surface as prepared in this work is inhomogeneous. c(2 x 2) and Cu rich surface domains exist in addition to those having the p4g Pd/c(2 x 2)PdCu structure.},
	keywords = {(MEIS), ABSORPTION FINE-STRUCTURE, ADSORPTION, CU(100), DIFFRACTION, GROWTH, HYDROGEN, ION-SCATTERING, LOW ENERGY ELECTRON DIFFRACTION (LEED), LOW-ENERGY ELECTRON, MEDIUM ENERGY ION SCATTERING, molecular dynamics, RECONSTRUCTION, SPECTROSCOPY, surface structure, THERMAL DESORPTION, ULTRATHIN PD FILMS},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1995RQ74900017},
	author = {Pope, T. D. and Vos, M. and Tang, H. T. and Griffiths, K. and Mitchell, I. V. and Norton, P. R. and Liu, W. and Li, Y. S. and Mitchell, K. A. R. and Tian, Z. J. and Black, J. E.}
}
@article {3201,
	title = {BOND-LENGTH INEQUALITIES AND RELAXATIONS AT THE RH(110)-C(2X2)-S SURFACE-STRUCTURE STUDIED BY LEED CRYSTALLOGRAPHY},
	journal = {Surface Science},
	volume = {304},
	number = {3},
	year = {1994},
	note = {ISI Document Delivery No.: MZ811Times Cited: 8Cited Reference Count: 19},
	month = {Mar},
	pages = {L481-L487},
	type = {Letter},
	abstract = {A tensor LEED analysis has been made for the Rh(110)-c(2 x 2)-S surface structure using intensity-versus-energy curves measured for twelve independent beams at normal incidence. Each S atom chemisorbs on a centre site of the Rh(110) surface. It bonds to the second layer Rh atom directly below, with a bond distance equal to about 2.27 angstrom, and to four neighbouring first layer Rh atoms at close to 2.47 angstrom. A significant feature of this structure is that the second metal layer is buckled; those Rh atoms directly below the S atoms relax down by about 0.11 angstrom compared with the other second layer Rh atoms. This buckling is apparently driven by the need to reduce the difference that would otherwise occur between these two types of S-Rh bond lengths. A component in the observed difference between the S-Rh distances appears to be dependent on the metallic coordination number for the Rh atoms; in this regard, a comparison is made with the structural details for O chemisorbed on reconstructed Ni(110).},
	keywords = {ADSORPTION, ENERGY-ELECTRON-DIFFRACTION, RECONSTRUCTION},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1994MZ81100007},
	author = {Wong, K. C. and Mitchell, K. A. R.}
}
@article {3187,
	title = {TENSER LEED ANALYSIS OF THE PD(100)-(ROOT-5X-ROOT-5)R27-DEGREES-O SURFACE-STRUCTURE},
	journal = {Surface Science},
	volume = {318},
	number = {1-2},
	year = {1994},
	note = {ISI Document Delivery No.: PL286Times Cited: 29Cited Reference Count: 29},
	month = {Oct},
	pages = {129-138},
	type = {Article},
	abstract = {A tenser LEED analysis of the Pd(100)-(root 5 x root 5)R27 degrees-O surface structure supports a surface oxide model, as first postulated by Orent and Bader. The detailed model which gives the best correspondence with experimental intensity data has a PdO(001) overlayer stacked on to the Pd(100) surface such that rumpling is induced in both the oxide and topmost Pd(100) layers. The structure can be seen as representing a compromise between the drive toward an ideally flat PdO(001) surface and the need to optimize total bonding at the surface. Pd atoms in the topmost Pd(100) layer appear to displace laterally to minimize corrugations in the top metal layers. The total corrugations in the PdO overlayer and the first Pd(100) layer are indicated to be about 0.26 and 0.51 Angstrom, respectively. The average O-Pd bond length for two-coordinate O on the Pd surface (1.73 Angstrom) remains dose to the predicted value of 1.76 Angstrom based on the structure of bulk PdO.},
	keywords = {ADSORPTION, desorption, ENERGY-ELECTRON-DIFFRACTION, HYDROGEN, OXYGEN, PD(100) SURFACE, PHASE, RECONSTRUCTION},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1994PL28600019},
	author = {Vu, D. T. and Mitchell, K. A. R. and Warren, O. L. and Thiel, P. A.}
}
@article {3186,
	title = {TENSOR LEED ANALYSIS OF THE CU(110)-(2 X 3)-N SURFACE-STRUCTURE},
	journal = {Physical Review B},
	volume = {49},
	number = {16},
	year = {1994},
	note = {ISI Document Delivery No.: NK063Times Cited: 27Cited Reference Count: 25},
	month = {Apr},
	pages = {11515-11518},
	type = {Note},
	abstract = {A tensor LEED analysis of the Cu(110)-(2 x 3)-N surface structure supports. a reconstruction model in which the topmost layer can be described as a pseudo-(100)-c(2 x 2)-N overlayer, with metal corrugation of about 0.52 angstrom in the reconstructed layer. Each N atom is nearly coplanar with the local plane formed by the four neighboring Cu atoms. Of the four N atoms per unit mesh, three also bond to Cu atoms in the layer below and are therefore five-coordinate. Two of the three five-coordinate sites result from appreciable lateral displacements toward each other of both N atoms and Cu atoms below in the topmost Cu(110) layer. Average N-Cu bond lengths for the five-coordinate sites (1.87 angstrom) agree well with prediction, while the bond lengths for the four-coordinate sites (1.85 angstrom) appear somewhat long. These different N sites are discussed in relation to a recent STM study, and results from this LEED analysis are contrasted with those from the previous LEED study, which supported a [001]-missing row reconstruction of the surface.},
	keywords = {CU(110)(2X3)-N STRUCTURE, ENERGY-ELECTRON-DIFFRACTION, ION-SCATTERING, NITRIDE, NITROGEN, RECONSTRUCTION, SITE, SUBSTRATE},
	isbn = {0163-1829},
	url = {<Go to ISI>://A1994NK06300093},
	author = {Vu, D. T. 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.}
}
