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Force fields for metallic clusters and nanoparticles
Author(s) -
Legenski Nicole,
Zhou Chenggang,
Zhang Qingfan,
Han Bo,
Wu Jinping,
Chen Liang,
Cheng Hansong,
Forrey Robert C.
Publication year - 2011
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.21753
Subject(s) - monatomic ion , parametrization (atmospheric modeling) , density functional theory , embedded atom model , cluster (spacecraft) , atom (system on chip) , binary number , binding energy , force field (fiction) , chemistry , atomic physics , molecular physics , molecular dynamics , computational chemistry , physics , quantum mechanics , mathematics , computer science , arithmetic , embedded system , programming language , radiative transfer
Abstract Atomic force fields for simulating copper, silver, and gold clusters and nanoparticles are developed. Potential energy functions are obtained for both monatomic and binary metallic systems using an embedded atom method. Many cluster configurations of varying size and shape are used to constrain the parametrization for each system. Binding energies for these training clusters were computed using density functional theory (DFT) with the Perdew‐Wang exchange‐correlation functional in the generalized gradients approximation. Extensive testing shows that the many‐body potentials are able to reproduce the DFT energies for most of the structures that were included in the training set. The force fields were used to calculate surface energies, buk structures, and thermodynamic properties. The results are in good agreement with the DFT values and consistent with the available experimental data. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011