First principles studies on the structures, electronic states and stability of Sin-mCm clusters

Geometries, electronic states and energies of Sin-1C and Sin-2C2 (n = 3-8) have been investigated using the density functional theory. Structural optimization and frequency analyses are performed with the basis 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 Sin-2C2 molecules. The stability of the Sin-1C (n = 3-8) clusters with even n are greater than that with odd n. (C) 2002 Elsevier Science B.V. All rights reserved.