Multilayer relaxations of (3 1 1), (3 3 1) and (2 1 0) fcc transition metal surfaces studied by pseudopotential DFT calculations

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
Appears in Collections:	Staff Publications

There are no files associated with this item.

Check