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

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
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
Publication status	Published - 1 Nov 2008
Externally published	Yes

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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",

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

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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.

PY - 2008/11/1

Y1 - 2008/11/1

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.

UR - https://www.scopus.com/pages/publications/59349114468

U2 - 10.1140/epjb/e2008-00378-3

DO - 10.1140/epjb/e2008-00378-3

M3 - Article

AN - SCOPUS:59349114468

SN - 1434-6028

VL - 66

SP - 75

EP - 79

JO - European Physical Journal B

JF - European Physical Journal B

IS - 1

ER -

Development of a ReaxFF description for gold

Abstract

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