The structure of silicon doped intermediate size carbon clusters

Abstract

The lowest energy configurations of silicon doped carbon clusters of intermediate size (C n Si m , n ϩmϭ11,12, mϭ1,2,3) are investigated using generalized tight binding molecular dynamics scheme and ab initio calculations. Our results favor low dimensional structures over three-dimensional arrangements for these clusters. This trend is in agreement with photolysis experiments that suggest linear chains to be more stable isomers.