Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.susc.2003.11.022
Title: Multilayer relaxations of (3 1 1), (3 3 1) and (2 1 0) fcc transition metal surfaces studied by pseudopotential DFT calculations
Authors: Sun, Y.Y. 
Xu, H. 
Feng, Y.P. 
Huan, A.C.H. 
Wee, A.T.S. 
Keywords: Copper
Density functional calculations
High index single crystal surfaces
Iridium
Nickel
Palladium
Platinum
Rhodium
Silver
Surface relaxation and reconstruction
Issue Date: 1-Jan-2004
Citation: Sun, Y.Y., Xu, H., Feng, Y.P., Huan, A.C.H., Wee, A.T.S. (2004-01-01). Multilayer relaxations of (3 1 1), (3 3 1) and (2 1 0) fcc transition metal surfaces studied by pseudopotential DFT calculations. Surface Science 548 (1-3) : 309-316. ScholarBank@NUS Repository. https://doi.org/10.1016/j.susc.2003.11.022
Abstract: The multilayer relaxations of (3 1 1), (3 3 1) and (2 1 0) surfaces of Ni, Cu, Rh, Pd, Ag, Ir and Pt have been investigated by pseudopotential DFT calculations. Our calculations show a relaxation sequence of - + ⋯ for the interlayer spacings of all (3 1 1) surfaces and - - + ⋯ for all (3 3 1) and (2 1 0) surfaces. We also found that the surfaces of Ir and Pt had more significant relaxations than other surfaces. Comparisons with LEED results, where possible, are also made in this paper. © 2003 Elsevier B.V. All rights reserved.
Source Title: Surface Science
URI: http://scholarbank.nus.edu.sg/handle/10635/97275
ISSN: 00396028
DOI: 10.1016/j.susc.2003.11.022
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