Prasad, Dasari LVK and Jemmis, Eluvathingal D (2010) Stuffed fullerenelike boron carbide nanoclusters. In: Applied Physics Letters, 96 (2).
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Viable stuffed fullerenelike boron carbide nanoclusters, C50B34, C48B36-2, and their isomers based on an icosahedral B-84 fragment of elemental beta-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:||Journal Article|
|Additional Information:||Copyright for this article belongs to American Institute of Physics.|
|Keywords:||carbon compounds; density functional theory; electron detachment; infrared spectra; nanostructured materials; Raman spectra|
|Department/Centre:||Division of Chemical Sciences > Inorganic & Physical Chemistry|
|Date Deposited:||09 Feb 2010 11:27|
|Last Modified:||19 Sep 2010 05:55|
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