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 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