Theoretical prediction of atomic and electronic structure of neutral Si6O(m) (m = 1-11) clusters

María C Caputo; Ofelia Oña; Marta B Ferraro

doi:10.1063/1.3080549

Theoretical prediction of atomic and electronic structure of neutral Si6O(m) (m = 1-11) clusters

J Chem Phys. 2009 Apr 7;130(13):134115. doi: 10.1063/1.3080549.

Authors

María C Caputo¹, Ofelia Oña, Marta B Ferraro

Affiliation

¹ Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I (1428) Buenos Aires, Argentina.

PMID: 19355725
DOI: 10.1063/1.3080549

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.