TITLE

Stuffed fullerenelike boron carbide nanoclusters

AUTHOR(S)
Prasad, Dasari L. V. K.; Jemmis, Eluvathingal D.
PUB. DATE
January 2010
SOURCE
Applied Physics Letters;1/11/2010, Vol. 96 Issue 2, p023108
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Viable stuffed fullerenelike boron carbide nanoclusters, C50B34, C48B36-2, and their isomers based on an icosahedral B84 fragment of elemental β-rhombohedral boron have been investigated using density functional theory calculations. The structure and the stability of these clusters are rationalized using the polyhedral skeletal electron counting and ring-cap orbital overlap compatibility rules. The curvature of the fullerene was found to play a vital role in achieving the most stable isomer C50B34(3B). The large highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, three dimensional aromaticity, and electron detachment energies support their high stability. Further, the IR and Raman active modes were recognized.
ACCESSION #
47587960

 

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