Theoretical prediction of atomic and electronic structure of neutralSi_6O_m(m=1-11) clusters

摘要

In this paper we found the most stable structures of silicon-oxide clusters of Si60,n (m=1-11) byusing the genetic algorithm. In this work the genetic algorithm uses a semiempirical energyfunction, MSINDO, to find the best cluster structures of Si_6O_m(m-=1-11). The best structures found were further optimized using the density functional theory. We report the stable geometries, bindingenergies, lowest unoccupied molecular orbital-highest occupied molecular orbital gap, dissociation energies for the most favorable fragmentation channels and polarizabilities of Si60,, (m=1-11). For most of the clusters studied here we report structures not previously found using limited searchapproaches on common structural motifs.