Ab initio study of S dynamics on iron surfaces

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].