Development of a ReaxFF description for gold
T. T. Järvi, A. Kuronen, M. Hakala, K. Nordlund, Adri C. T. van Duin, William A. Goddard III, Timo Jacob
2008European Physical Journal B, 66(1), 75-79
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.
Cite this publication
Järvi, T. T., Kuronen, A., Hakala, M., Nordlund, K., Duin, A. C. T. v., III, W. A. G., & 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