Development of a ReaxFF description for gold

Development of a ReaxFF description for gold

Atomistic simulations of the chemistry of thiol-gold-systems have been restricted by the lack of interatomic interaction models for the involved elements. The ReaxFF framework already has potentials for hydrocarbons, making it an attractive basis for extending to the complete AuSCH-system. Here, an...

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Veröffentlicht in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2008-11, Vol.66 (1), p.75-79
Hauptverfasser: Järvi, T. T., Kuronen, A., Hakala, M., Nordlund, K., van Duin, A. C.T., Goddard, W. A., Jacob, T.
Format: Artikel
Sprache:eng
Schlagworte:
Complex Systems
Computational Methods
Condensed Matter Physics
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Fluid- and Aerodynamics
Physics
Physics and Astronomy
Solid State Physics
Solid surfaces and solid-solid interfaces
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
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Zusammenfassung:Atomistic simulations of the chemistry of thiol-gold-systems have been restricted by the lack of interatomic interaction models for the involved elements. The ReaxFF framework already has potentials for hydrocarbons, making it an attractive basis for extending to the complete AuSCH-system. Here, an interatomic potential for gold, based on the ReaxFF framework, is presented and compared to existing gold potentials available in the literature.
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2008-00378-3