First principles studies on the structures, electronic states and stability of SinCm+ cationic clusters

Geometries, electronic states and energies of SinC+ and SinC2+ (n = 1-7) have been investigated using the density functional theory. Structural optimization and frequency analyses are performed with the basis set of 6-311G(d). The calculations predict the existence of a number of previously unknown isomers. The strong C-C bonds are favored over C-Si bonds in the SinC2+ cationic species. The Si3C+, Si5C+, Si2C+ and Si3C2+ are more stable in the SinC+ and SinC2+ (n = 1-7) cationic isomers. (C) 2003 Elsevier Science B.V. All rights reserved.