Abstract
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 language | English |
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Pages (from-to) | 133-141 |
Number of pages | 9 |
Journal | Journal of Molecular Structure: THEOCHEM |
Volume | 548 |
Issue number | 1-3 |
DOIs | |
Publication status | Published - 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