Stuffed fullerenelike boron carbide nanoclusters
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.
- Publication:
-
Applied Physics Letters
- Pub Date:
- January 2010
- DOI:
- Bibcode:
- 2010ApPhL..96b3108P
- Keywords:
-
- carbon compounds;
- density functional theory;
- electron detachment;
- infrared spectra;
- nanostructured materials;
- Raman spectra;
- 61.46.-w;
- 71.15.Mb;
- 78.30.Hv;
- Nanoscale materials;
- Density functional theory local density approximation gradient and other corrections;
- Other nonmetallic inorganics