A density functional study for the isomers of anionic sulfur clusters Sn- ( n=3-20 )

M. D. Chen*, M. L. Liu, L. S. Zheng, Q. E. Zhang, Chak Tong AU

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)

Abstract

The signals of anionic sulfur clusters are intense in the mass spectrum of sulfur clusters generated in direct laser vaporization. We have acquired numerous isomers of sulfur clusters by means of the B3LYP DFT method. According to total energies, the most stable Sn- (n=3-13) isomers are predicted. The helical Sn (n=14-20) structures are also calculated. Most of the anionic clusters are with chain configurations; the ring clusters with threefold atom(s) are higher in total energy. The most stable forms of isomers, from S9- to S13-, show helical configurations that are completely different from those of the corresponding neutral and cationic clusters.

Original languageEnglish
Pages (from-to)119-127
Number of pages9
JournalChemical Physics Letters
Volume350
Issue number1-2
DOIs
Publication statusPublished - 14 Dec 2001

Scopus Subject Areas

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

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