A density functional study for the isomers of cationic sulfur clusters

摘要

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 the B3LYP DFT method. According to total energies, the most stable S_n~+ (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.