期刊
COMPTES RENDUS CHIMIE
卷 13, 期 6-7, 页码 884-888出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.crci.2010.05.012
关键词
32-electron principle; Endohedral clusters; Plumbaspherene; Stannaspherene; Actinide chemistry; Density functional theory calculations
资金
- HPC12009086146
- GENCI (Grand equipement national de calcul intensif)
- Center of Scientific Computing (CSC, Espoo, Finland)
The electronic structures, as well as spectroscopic and thermodynamic properties of the title Pu@M-12 clusters, are considered at the density functional theory level. In both cases, a Pu2+ ion is encapsulated in an icosahedral, stanna- or plumbaspherene M-12(2-) cage. As suggested before for M = Pb. both systems are reported to follow a 32-electron principle for the central atom. (C) 2010 Academie des sciences. Published by Elsevier Masson SAS All rights reserved.
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