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.
Neutral and cationic free-space oxygen–silicon clusters SiOn (1 < n < 6), and possible relevance to crystals of SiO2 under pressure
FORTE, GIUSEPPE;ANGILELLA, Giuseppe Gioacchino Neil;PITTALA', Valeria;
2012-01-01
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.File in questo prodotto:
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Physics Letters A 376 (2012) 476–479 FORTE 2012.pdf
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