Force fields for metallic clusters and nanoparticles

Copyright © 2011 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 32(2011), 8 vom: 01. Juni, Seite 1711-20
1. Verfasser: Legenski, Nicole (VerfasserIn)
Weitere Verfasser: Zhou, Chenggang, Zhang, Qingfan, Han, Bo, Wu, Jinping, Chen, Liang, Cheng, Hansong, Forrey, Robert C
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2011
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article
Beschreibung
Zusammenfassung:Copyright © 2011 Wiley Periodicals, Inc.
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
Beschreibung:Date Completed 21.07.2011
Date Revised 07.04.2011
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.21753