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Force field for copper clusters and nanoparticles
Author(s) -
Zhou Chenggang,
Wu Jinping,
Chen Liang,
Wang Yang,
Cheng Hansong,
Forrey Robert C.
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21210
Subject(s) - copper , force field (fiction) , molecular dynamics , nanoparticle , cluster (spacecraft) , chemical physics , non equilibrium thermodynamics , dissociation (chemistry) , parametrization (atmospheric modeling) , covalent bond , density functional theory , materials science , field (mathematics) , molecular physics , nanotechnology , atomic physics , chemistry , computational chemistry , physics , thermodynamics , computer science , metallurgy , quantum mechanics , mathematics , organic chemistry , radiative transfer , pure mathematics , programming language
Abstract An atomic force field for simulating copper clusters and nanoparticles is developed. More than 2000 cluster configurations of varying size and shape are used to constrain the parametrization of the copper force field. Binding energies for these training clusters were computed using density functional theory. Extensive testing shows that the copper force field is fast and reliable for near‐equilibrium structures of clusters, ranging from only a few atoms to large nanoparticles that approach bulk structure. Nonequilibrium dissociation and compression structures that are included in the training set are also well described by the force field. Implications for molecular dynamics simulations and extensions to other metallic and covalent systems are discussed. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009

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