Force fields for metallic clusters and nanoparticles

Nicole Legenski, Chenggang Zhou, Qingfan Zhang, Bo Han, Jinping Wu, Liang Chen, Hansong Cheng, Robert C. Forrey

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)1711-1720
Number of pages10
JournalJournal of Computational Chemistry
Issue number8
StatePublished - Jun 2011

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics


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