Improved interatomic potentials for silicon-fluorine and silicon-chlorine

David Humbird, David B. Graves

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

Abstract

The sets of empirical interatomic potentials for silicon-fluorine and silicon-chlorine were studied. The calculation were performed on small clusters of atoms. It was observed that the molecular dynamics simulations required an interatomic potential. The parameters accounting for Si-halogen bond energy dependence on adjacent Si-bonded atoms were adjusted to better match cluster energetics.

Original languageEnglish (US)
Pages (from-to)2405-2412
Number of pages8
JournalJournal of Chemical Physics
Volume120
Issue number5
DOIs
StatePublished - Feb 1 2004
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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