Development of a ReaxFF description for gold

T. T. Järvi; A. Kuronen; M. Hakala; K. Nordlund; A. C.T. Van Duin; W. A. Goddard; T. Jacob

doi:10.1140/epjb/e2008-00378-3

Development of a ReaxFF description for gold

T. T. Järvi, A. Kuronen, M. Hakala, K. Nordlund, A. C.T. Van Duin, W. A. Goddard, T. Jacob

Research output: Contribution to journal › Article › peer-review

57 Scopus citations

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.

Original language	English (US)
Pages (from-to)	75-79
Number of pages	5
Journal	European Physical Journal B
Volume	66
Issue number	1
DOIs	https://doi.org/10.1140/epjb/e2008-00378-3
State	Published - Nov 2008

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1140/epjb/e2008-00378-3

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title = "Development of a ReaxFF description for gold",

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.",

author = "J{\"a}rvi, {T. T.} and A. Kuronen and M. Hakala and K. Nordlund and {Van Duin}, {A. C.T.} and Goddard, {W. A.} and T. Jacob",

note = "Funding Information: This research was financially supported by “The Scientific and Technological Research Council of Turkey ” (TUBITAK), ( SBAG-217S126 ). ",

year = "2008",

month = nov,

doi = "10.1140/epjb/e2008-00378-3",

language = "English (US)",

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T1 - Development of a ReaxFF description for gold

AU - Järvi, T. T.

AU - Kuronen, A.

AU - Hakala, M.

AU - Nordlund, K.

AU - Van Duin, A. C.T.

AU - Goddard, W. A.

AU - Jacob, T.

N1 - Funding Information: This research was financially supported by “The Scientific and Technological Research Council of Turkey ” (TUBITAK), ( SBAG-217S126 ).

PY - 2008/11

Y1 - 2008/11

N2 - 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.

AB - 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.

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Development of a ReaxFF description for gold

Abstract

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