Ab initio study of S dynamics on iron surfaces

Todorova, N, Spencer, M and Yarovsky, I 2007, 'Ab initio study of S dynamics on iron surfaces', Surface Science, vol. 601, pp. 665-671.


Document type: Journal Article
Collection: Journal Articles

Title Ab initio study of S dynamics on iron surfaces
Author(s) Todorova, N
Spencer, M
Yarovsky, I
Year 2007
Journal name Surface Science
Volume number 601
Start page 665
End page 671
Total pages 6
Publisher Elsevier Science
Abstract Density functional theory was employed to examine the interactions of atomic sulfur with the Fe(1 0 0) and Fe(1 1 0) surfaces. Vibrational frequency calculations were performed to determine the nature of stationary points at the high symmetry atop, bridge and hollow adsorption sites and to indicate the direction the adsorbate would move across the surface. The values were also used in the determination of the rate constant for hopping of S from one energy minimum site to another. Ab initio molecular dynamics (MD) simulations were then performed to monitor the mobility of the S atom on the (1 0 0) surface at different temperatures up to the melting point of Fe (1808 K) and were compared to our previously obtained ab initio MD results for S/Fe(1 1 0) [N. Todorova, M.J.S. Spencer, I. Yarovsky, Australian Institute of Physics 16th Biennial Congress, 2005, Canberra, Australia, ISBN 0-9598064-8-2].
Subject Condensed Matter Physics not elsewhere classified
Keyword(s) density functional theory calculations
iron surfaces
sulfur
molecular dynamics
adsorption kinetics
surface diffusion
vibrational frequencies
DOI - identifier 10.1016/j.susc.2006.10.045
Copyright notice Copyright © 2006 Elsevier B.V. All rights reserved
ISSN 0039-6028
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