Prasad, Dasari LVK and Jemmis, Eluvathingal D (2008) Stuffing Improves the Stability of Fullerenelike Boron Clusters. In: Physical Review Letters, 100 (16). 165504-1-165504-4.
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Abstract
First-principles electronic structure calculations show that boron clusters $B_{98}$, $B_{99}$, $B_{100}$, $B_{101}$, and $B_{102}$ based on icosahedral-$B_{12}$ stuffed fullerenes are more stable than the fullerenelike boron clusters. These more stable structures are envisaged as an icosahedral $B_{12}$ each vertex of which is connected to the apex of a pentagonal pyramid $(B_6)$ via radial 2c-2e \sigma bonds. The resulting $B_{84}$ $(B_{12}@B_{12}@B_{60})$ retains the same symmetry as $C_{60}$, and the $B_n$ (n = 84–116) clusters are generated around it. We further project the possibility of producing such $B_{12}$ based giant clusters.
Item Type: | Journal Article |
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Publication: | Physical Review Letters |
Publisher: | American Physical Society |
Additional Information: | Copyright of this article belongs to American Physical Society. |
Department/Centre: | Division of Chemical Sciences > Inorganic & Physical Chemistry |
Date Deposited: | 07 Jul 2008 |
Last Modified: | 19 Sep 2010 04:46 |
URI: | http://eprints.iisc.ac.in/id/eprint/14796 |
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