Theoretical prediction of atomic and electronic structure of neutral Si6Om (m=1–11) clusters

Abstract

In this paper we found the most stable structures of silicon-oxide clusters of Si(6)O(m) (m = 1-11) by using the genetic algorithm. In this work the genetic algorithm uses a semiempirical energy function, MSINDO, to find the best cluster structures of Si(6)O(m) (m = 1-11). The best structures found were further optimized using the density functional theory. We report the stable geometries, binding energies, lowest unoccupied molecular orbital-highest occupied molecular orbital gap, dissociation energies for the most favorable fragmentation channels and polarizabilities of Si(6)O(m) (m = 1-11). For most of the clusters studied here we report structures not previously found using limited search approaches on common structural motifs.