Structure, Stability, and Cluster-Cage Interactions in Nitride Clusterfullerenes MN@C (M = Sc, Y; 2n = 68-98): a Density Functional Theory Study.

Extensive semiempirical calculations of the hexaanions of PR (isolated pentagon rule) and non-IPR isomers of C-C and IPR isomers of C-C followed by DFT calculations of the lowest energy structures were performed to find the carbon cages that can provide the most stable isomers of MN@C clustertullere...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 129; no. 38; pp. 11835 - 11850
Main Authors:	Popov, Alexey A., Dunsch, Lothar
Format:	Article
Published:	American Chemical Society 9/26/2007
Subjects:	Chemical structure Physical & theoretical chemistry Nitrides Density functionals Anions Rare earth ions
Online Access:	View this record in EBSCOhost