Embedding method to simulate single atom adsorption: Cu on Cu(100)
Abstract
Within full relativistic four-component ab initio density functional calculations we examined the adsorption of a Cu adatom on a Cu(100)-surface. The surface was simulated by a cluster of Cu atoms in which the number of atoms was successively increased to 99 atoms. Through extensive studies we were able to get convergence in adsorption energy and bond distance with about 60 atoms. Using converged cluster sizes, the results of the binding characteristics are in good agreement with other solid-state calculations. The same adsorption process was then studied with much smaller clusters that were embedded into different types of environments. By this scheme we were able to reproduce the same converged results with a decreased cluster size of only about 25 embedded atoms.
Additional Information
© 2003 EDP Sciences, Società Italiana di Fisica, Springer-Verlag. Received 10 September 2002; Published 03 July 2003.Additional details
- Eprint ID
- 101449
- DOI
- 10.1140/epjd/e2003-00169-6
- Resolver ID
- CaltechAUTHORS:20200221-091322860
- Created
-
2020-02-21Created from EPrint's datestamp field
- Updated
-
2021-11-16Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 0519