Development of a ReaxFF description for gold

T. T. Järvi, A. Kuronen, M. Hakala, K. Nordlund, A. C.T. Van Duin, W. A. Goddard, T. Jacob

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Abstract

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.

Original languageEnglish (US)
Pages (from-to)75-79
Number of pages5
JournalEuropean Physical Journal B
Volume66
Issue number1
DOIs
Publication statusPublished - Nov 1 2008

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Järvi, T. T., Kuronen, A., Hakala, M., Nordlund, K., Van Duin, A. C. T., Goddard, W. A., & Jacob, T. (2008). Development of a ReaxFF description for gold. European Physical Journal B, 66(1), 75-79. https://doi.org/10.1140/epjb/e2008-00378-3