Structure of sulfur clusters using simulated annealing: S2 to S13

D. Hohl, R. O. Jones, Roberto Car, M. Parrinello

Research output: Contribution to journalArticle

205 Scopus citations

Abstract

The ground state geometries of sulfur clusters S2 to S 13 have been calculated using a parameter-free density functional (DF) method, combined with molecular dynamics (MD) and simulated annealing techniques. The results are in good agreement with available experimental data, and should provide reliable predictions where detailed measurements are lacking (n = 3,4,5,9). The bonding trends are discussed in detail. The MD-DF approach is particularly valuable in larger clusters, where there are many local energy minima with comparable energies.

Original languageEnglish (US)
Pages (from-to)6823-6835
Number of pages13
JournalThe Journal of chemical physics
Volume89
Issue number11
DOIs
StatePublished - Jan 1 1988

All Science Journal Classification (ASJC) codes

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

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