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231223s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21753
|2 doi
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|a pubmed24n0688.xml
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|a eng
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| 100 |
1 |
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|a Legenski, Nicole
|e verfasserin
|4 aut
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|a Force fields for metallic clusters and nanoparticles
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|c 2011
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 21.07.2011
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|a Date Revised 07.04.2011
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a 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, bulk structures, and thermodynamic properties. The results are in good agreement with the DFT values and consistent with the available experimental data
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|a Journal Article
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1 |
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|a Zhou, Chenggang
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Zhang, Qingfan
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Han, Bo
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Wu, Jinping
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Chen, Liang
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Cheng, Hansong
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Forrey, Robert C
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 8 vom: 01. Juni, Seite 1711-20
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
8 |
|g volume:32
|g year:2011
|g number:8
|g day:01
|g month:06
|g pages:1711-20
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.21753
|3 Volltext
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