@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.}
}
