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Title
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Neutral and cationic free-space oxygen-silicon clusters (), and possible relevance to crystals of under pressure
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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Physics letters : A. - Amsterdam, 1967, currens
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Publication
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Amsterdam
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North-Holland
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2012
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ISSN
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0375-9601
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DOI
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10.1016/J.PHYSLETA.2011.11.049
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Volume/pages
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376
:4
(2012)
, p. 476-479
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ISI
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000299607300049
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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