CaltechAUTHORS
Published November 2008 | Version Submitted + Supplemental Material
Journal Article Open

Development of a ReaxFF description for gold

Creators

  • 1. ROR icon University of Helsinki
  • 2. ROR icon California Institute of Technology
  • 3. ROR icon University of Ulm

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.

Additional Information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2008. Received 2 July 2008. Published online 27 September 2008. We would like to thank Dr. H. Häkkinen for useful discussions. This work was performed within the Finnish Centre of Excellence in Computational Molecular Science (CMS), financed by the Academy of Finland and the University of Helsinki. We also gratefully acknowledge the grants of computer time from CSC, the Finnish IT centre for science. T. Jacob gratefully acknowledges support by the "Deutsche Forschungsgemeinschaft" (DFG) within the Emmy-Noether-Program, the "Fonds der Chemischen Industrie" (FCI), and the Alexander von Humboldt foundation (AvH).

Attached Files

Submitted - Jar08c.pdf

Supplemental Material - 10051_2008_378_MOESM1_ESM.zip

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10051_2008_378_MOESM1_ESM.zip

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Additional details

Identifiers

Eprint ID
76313
Resolver ID
CaltechAUTHORS:20170408-171530622

Funding

Academy of Finland
University of Helsinki
Deutsche Forschungsgemeinschaft (DFG)
Fonds der Chemischen Industrie
Alexander von Humboldt Foundation

Dates

Created
2017-05-24
Created from EPrint's datestamp field
Updated
2021-11-15
Created from EPrint's last_modified field