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Designing stuffed hetero-fullerene nano-clusters: C26B46N12 and C14B58N12Li12

Vidya, Kaipanchery and Jemmis, Eluvathingal D (2014) Designing stuffed hetero-fullerene nano-clusters: C26B46N12 and C14B58N12Li12. In: RSC ADVANCES, 4 (57). pp. 30013-30018.

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Official URL: http://dx.doi.org/ 10.1039/c4ra03646h

Abstract

The stuffed fullerene-like nano clusters based on the approximately spherical B-84, (B-12@B-12@B-60, fragment of the beta-rhombohedral boron), are proposed using Wade's Rules and the criterion of overlap matching. Thus the fifty additional electrons required to make the B-84 skeleton electron sufficient, are provided by replacing 26 boron atoms by carbon atoms and 12 boron atoms by nitrogen atoms giving rise to C26B46N12. This particular combination has the added advantage of the fullerene surface made from C2B3N five-membered rings having less strain arising from the pyramidalization of the sp(2) hybridised trigonal planar carbon or nitrogen; the natural angle needed to have an optimum overlap is not far from the 31.7 degrees required for icosahedral symmetry. The advantage from overlap-matching can be further increased by capping the two pentagonal faces of the cluster by a Li atom each, keeping the electron count the same by replacing 12 carbon atoms with 12 boron atoms. DFT based computational results support these formulations.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Id for Latest eprints
Date Deposited: 17 Sep 2014 05:33
Last Modified: 17 Sep 2014 05:46
URI: http://eprints.iisc.ac.in/id/eprint/49911

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