Structures and energies of CnS+ (1 equal to or less than n equal to or less than 16) and C(n)s(-) (9 equal to or less than n equal to or less than 16) clusters

The structures and energies of ionic clusters of carbon and sulfur with up to 17 atoms have been investigated by density functional theory using the h ybrid B3LYP functional and double-zeta plus polarization basis sets. Geomet ries are reported for the ground states of all isomeric clusters containing a single sulfur atom. Generally, linear structures, with a terminal sulfur atom, are the energetically favored clusters. (C) 2001 Elsevier Science B. V.