A density functional study for the isomers of cationic sulfur clusters

M. D. Chen, M. L. Liu, J. W. Liu, Q. E. Zhang, Chak Tong AU*

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

6 Citations (Scopus)


The cations of sulfur clusters exhibit intensities of significance on the mass spectra of sulfur clusters generated in direct laser vaporization. We have acquired numerous isomers of cationic sulfur clusters by means of B3LYP DFT method. According to total energies, the most stable Sn+ (n = 3-13) isomers are predicted. Many cationic clusters are composed of two-fold atoms; those with one-fold and three-fold atoms are higher in total energy. The most stable isomer of some cationic clusters shows a structure completely different from that of the corresponding neutral cluster.

Original languageEnglish
Pages (from-to)205-212
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
Publication statusPublished - 12 Apr 2002

Scopus Subject Areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

User-Defined Keywords

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


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