The European Physical Journal B

, Volume 66, Issue 1, pp 75–79

Development of a ReaxFF description for gold

  • T. T. Järvi
  • A. Kuronen
  • M. Hakala
  • K. Nordlund
  • A. C.T. van Duin
  • W. A. GoddardIII
  • T. Jacob
Computational Methods

DOI: 10.1140/epjb/e2008-00378-3

Cite this article as:
Järvi, T., Kuronen, A., Hakala, M. et al. Eur. Phys. J. B (2008) 66: 75. doi:10.1140/epjb/e2008-00378-3
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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.

PACS

34.20.Cf Interatomic potentials and forces02.70.Ns Molecular dynamics and particle methods68.35.-p Solid surfaces and solid-solid interfaces: structure and energetics

Supplementary material

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2008

Authors and Affiliations

  • T. T. Järvi
    • 1
  • A. Kuronen
    • 1
  • M. Hakala
    • 1
  • K. Nordlund
    • 1
  • A. C.T. van Duin
    • 2
  • W. A. GoddardIII
    • 2
  • T. Jacob
    • 3
  1. 1.Department of PhysicsUniversity of HelsinkiHelsinkiFinland
  2. 2.Materials and Process Simulation Center, California Institute of TechnologyPasadenaUSA
  3. 3.Institut für Elektrochemie, Universität UlmUlmGermany