Neutral and cationic free-space oxygen-silicon clusters SiOn (1 < n <= 6), and possible relevance to crystals of SiO2 under pressure
G. Forte,
G. G. N. Angilella,
V. Pittalà
et al.
Abstract:Motivated by the theoretical study of Saito and Ono (2011) on three crystalline forms of SiO 2 under pressure, quantum-chemical calculations on various free-space clusters of SiO n and GeO n 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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