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|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.
Density functional calculations
High index single crystal surfaces
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|
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