Skip navigation
Skip navigation

Embedded cluster approach to simulate single atom adsorption on surfaces: Cu on Cu surface

Jacob, T.; Anton, J.; Sarpe-Tudoran, C; Sepp, W; Bastug, Turgut

Description

Within full relativistic four-component ab initio density functional calculations, we examined the adsorption of a Cu-adatom on a Cu(1 0 0)-surface. As a first step we simulated the surface by a cluster of atoms and increased the size successively up to nearly 100 atoms. We found that using more than 60 atoms causes no significant changes in adsorption energy and bond distance. In a second step we used an embedding approach where a relatively small cluster was embedded in different types of...[Show more]

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
URI: http://hdl.handle.net/1885/77241
Source: Surface Science
DOI: 10.1016/S0039-6028(03)00576-4

Download

There are no files associated with this item.


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  20 July 2017/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator