https://doi.org/10.1140/epjb/e2008-00378-3
Development of a ReaxFF description for gold*
1
Department of Physics, University of Helsinki, P.O. Box 43, 00014 Helsinki, Finland
2
Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA, 91125, USA
3
Institut für Elektrochemie, Universität Ulm, Albert-Einstein-Allee 47, 89081 Ulm, Germany
Corresponding author: a tommi.t.jarvi@helsinki.fi
Received:
2
July
2008
Published online:
27
September
2008
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 forces / 02.70.Ns – Molecular dynamics and particle methods / 68.35.-p – Solid surfaces and solid-solid interfaces: structure and energetics
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008
