Title
Neutral and cationic free-space oxygen-silicon clusters <tex>$SiO_{n}$</tex> (<tex>$1\lt n\leq 6$</tex>), and possible relevance to crystals of <tex>$SiO_{2}$</tex> under pressure Neutral and cationic free-space oxygen-silicon clusters <tex>$SiO_{n}$</tex> (<tex>$1\lt n\leq 6$</tex>), and possible relevance to crystals of <tex>$SiO_{2}$</tex> under pressure
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Source (journal)
Physics letters: A. - Amsterdam, 1967, currens
Volume/pages
376(2012) :4 , p. 476-479
ISSN
0375-9601
ISI
000299607300049
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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. (C) 2011 Elsevier B.V. All rights reserved.
E-info
https://repository.uantwerpen.be/docman/iruaauth/fcf69c/2751254.pdf
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