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.
|Titolo:||Neutral and cationic free-space oxygen–silicon clusters SiOn (1 < n < 6), and possible relevance to crystals of SiO2 under pressure|
|Autori interni:||PITTALA', Valeria|
ANGILELLA, Giuseppe Gioacchino Neil
|Data di pubblicazione:||2012|
|Rivista:||PHYSICS LETTERS A|
|Appare nelle tipologie:||1.1 Articolo in rivista|