Geometric structures and structural stabilities of neutral sulfur clusters

We have acquired a total of 68 isomers of sulfur clusters S-n (n = 3-11) ba sed on molecular graphics and then carried out optimizations and vibrationa l analysis by means of the B3LYP DFT method. Inside these structures, the s ulfur atoms could be in one-fold, two-fold and/or three-fold coordination. According to total energies, the isomers have been ranked for stability. Ma ny sulfur clusters are composed of atoms in two-fold mode. Compared to a S- n 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 diffi cult for a sulfur cluster to form a cage structure with the involvement of three-fold atom(s) (C) 2001 Elsevier Science B.V. All rights reserved.