Environment dependent dynamic charge potential for silica: Application to nanoscale silica structures

Krishna Muralidharan, Chao Cao, Ying Xia Wan, Keith Runge, Hai Ping Cheng

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

Using a potential form formally based on density functional theory (DFT), we develop a new potential for silica. Our environment dependent dynamic charge potential uses Mulliken populations obtained from ab initio calculations to describe the charge variation with respect to coordination and local strain. An embedded atom (EAM) style potential is then parameterized to yield accurate energies compared to DFT calculations for a small training set of silica nanostructures. The new potential performs well in predicting energies and relative energies of a larger suite of silica nanostructures previously studied by Bromley et al.

Original languageEnglish (US)
Pages (from-to)92-98
Number of pages7
JournalChemical Physics Letters
Volume437
Issue number1-3
DOIs
StatePublished - Mar 22 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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