Neutral and cationic free-space oxygen-silicon clusters SiOn (1 < n <= 6), and possible relevance to crystals of SiO2 under pressure

preprint2011arXivOpen access

Abstract

Motivated by the theoretical study of Saito and Ono (2011) on three crystalline forms of SiO2 under pressure, quantum-chemical calculations on various free-space clusters of SiOn and GeOn for 1 < n <= 6 are reported here. Both neutral and cationic clusters have been examined, for both geometry and equilibrium bond lengths. Coupled clusters and correlation-corrected MP2 calculations are presented. For the cations, we emphasize especially the structural distortions occurring in removing degeneracies.

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