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

University of Helsinki
California Institute of Technology
University of Ulm

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	75-79
Nombre de pages	5
journal	European Physical Journal B
Volume	66
Numéro de publication	1
Les DOIs	https://doi.org/10.1140/epjb/e2008-00378-3
état	Publié - 1 nov. 2008
Modification externe	Oui

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10.1140/epjb/e2008-00378-3

Contient cette citation

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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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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.

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

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Development of a ReaxFF description for gold

Résumé

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