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

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.