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Development of a ReaxFF description for gold

Järvi, T. T. and Kuronen, A. and Hakala, M. and Nordlund, K. and van Duin, A. C. T. and Goddard, W. A., III and Jacob, T. (2008) Development of a ReaxFF description for gold. European Physical Journal B, 66 (1). pp. 75-79. ISSN 1434-6028. doi:10.1140/epjb/e2008-00378-3.

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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.

Item Type:Article
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URLURL TypeDescription ReadCube access
van Duin, A. C. T.0000-0002-3478-4945
Goddard, W. A., III0000-0003-0097-5716
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).
Funding AgencyGrant Number
Academy of FinlandUNSPECIFIED
University of HelsinkiUNSPECIFIED
Deutsche Forschungsgemeinschaft (DFG)UNSPECIFIED
Fonds der Chemischen IndustrieUNSPECIFIED
Alexander von Humboldt FoundationUNSPECIFIED
Issue or Number:1
Classification Code: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
Record Number:CaltechAUTHORS:20170408-171530622
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Official Citation:Järvi, T., Kuronen, A., Hakala, M. et al. Eur. Phys. J. B (2008) 66: 75. doi:10.1140/epjb/e2008-00378-3
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:76313
Deposited By: 1Science Import
Deposited On:24 May 2017 18:54
Last Modified:15 Nov 2021 16:59

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