期刊
EUROPEAN PHYSICAL JOURNAL B
卷 66, 期 1, 页码 75-79出版社
SPRINGER
DOI: 10.1140/epjb/e2008-00378-3
关键词
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资金
- Academy of Finland
- University of Helsinki
- CSC
- Finnish IT centre for science
- Deutsche Forschungsgemeinschaft (DFG)
- Fonds der Chemischen Industrie (FCI)
- Alexander von Humboldt foundation (AvH)
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.
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