@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 {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 {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.}
}
