Stuffing Improves the Stability of Fullerenelike Boron Clusters

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
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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