Cluster-embedding method to simulate large cluster and surface problems
Fachbereich Physik, Universität Kassel, Heinrich-Plett-Str. 40,
D-34132 Kassel, Germany
Corresponding author: a firstname.lastname@example.org
Published online: 15 September 2001
In order to describe processes which are localized on a surface or inside the bulk of a solid, molecular calculations of an inner cluster may be adequate as long as the effect of the outer environment is taken into account via an embedding-method. Using a relativistic density functional method for the self-consistent cluster calculation we have developed a new cluster-embedding scheme here. As an example we have studied the adsorption of Al on an Al(100) surface and we get significant agreement with different methods. This indicates that this embedding-method is reliable enough to simulate an unlimited solid.
PACS: 31.15.Ew – Density-functional theory / 31.15.Ne – Self-consistent-field methods / 68.43.-h – Chemisorption/physisorption: adsorbates on surfaces
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2001