Development of a ReaxFF description for gold
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چکیده
منابع مشابه
Development of a ReaxFF description for gold
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 exist...
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ژورنال
عنوان ژورنال: The European Physical Journal B
سال: 2008
ISSN: 1434-6028,1434-6036
DOI: 10.1140/epjb/e2008-00378-3