Structure of sulfur clusters using simulated annealing: S2 to S13

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

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216 Scopus citations


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
Issue number11
StatePublished - 1988

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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