Prasad, Dasari L. V. K. ; Jemmis, Eluvathingal D. (2010) Stuffed fullerenelike boron carbide nanoclusters Applied Physics Letters, 96 (2). 023108_1 - 023108_3. ISSN 0003-6951
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Official URL: http://ieeexplore.ieee.org/iel5/4816218/5383395/05...
Related URL: http://dx.doi.org/10.1063/1.3280369
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.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Institute of Physics. |
ID Code: | 13648 |
Deposited On: | 12 Nov 2010 15:11 |
Last Modified: | 04 Jun 2011 04:15 |
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