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Embedding method to simulate single atom adsorption: Cu on Cu(100)

Jacob, T. and Goddard, W. A., III and Anton, J. and Sarpe-Tudoran, C. and Fricke, B. (2003) Embedding method to simulate single atom adsorption: Cu on Cu(100). European Physical Journal D, 24 (1-3). pp. 61-64. ISSN 1434-6060. doi:10.1140/epjd/e2003-00169-6.

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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.

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Goddard, W. A., III0000-0003-0097-5716
Additional Information:© 2003 EDP Sciences, Società Italiana di Fisica, Springer-Verlag. Received 10 September 2002; Published 03 July 2003.
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Issue or Number:1-3
Classification Code:PACS: 31.15.Ne Self-consistent field methods; 68.43.-h Chemisorption/physisorption: adsorbates on surfaces
Record Number:CaltechAUTHORS:20200221-091322860
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Official Citation:Jacob, T., Goddard, W.A., Anton, J. et al. Embedding method to simulate single atom adsorption: Cu on Cu(100). Eur. Phys. J. D 24, 61–64 (2003).
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:101449
Deposited By: Tony Diaz
Deposited On:21 Feb 2020 18:01
Last Modified:16 Nov 2021 18:02

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