Geometric structures and structural stabilities of neutral sulfur clusters

M. D. Chen, M. L. Liu, H. B. Luo, Q. E. Zhang, C. T. Au*

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

27 Citations (Scopus)
19 Downloads (Pure)


We have acquired a total of 68 isomers of sulfur clusters Sn (n = 3-11) based on molecular graphics and then carried out optimizations and vibrational analysis by means of the B3LYP DFT method. Inside these structures, the sulfur atoms could be in one-fold, two-fold and/or three-fold coordination. According to total energies, the isomers have been ranked for stability. Many sulfur clusters are composed of atoms in two-fold mode. Compared to a Sn structure with all atoms in two-fold mode, that with atom(s) in one-fold and three-fold coordinations is higher in energy. It seems that it is difficult for a sulfur cluster to form a cage structure with the involvement of three-fold atom(s)

Original languageEnglish
Pages (from-to)133-141
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
Publication statusPublished - 30 Jul 2001

Scopus Subject Areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

User-Defined Keywords

  • B3LYP
  • Density functional
  • Isomers
  • Molecular graphics
  • Sulfur clusters


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