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Phys Rev Lett. 2008 Apr 25;100(16):165504. Epub 2008 Apr 24.

Stuffing improves the stability of fullerenelike boron clusters.

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School of Chemistry, University of Hyderabad, Hyderabad 560 046, India.


First-principles electronic structure calculations show that boron clusters B98, B99, B100, B101, and B102 based on icosahedral-B12 stuffed fullerenes are more stable than the fullerenelike boron clusters. These more stable structures are envisaged as an icosahedral B12 each vertex of which is connected to the apex of a pentagonal pyramid (B6) via radial 2c-2e sigma bonds. The resulting B84 (B(12)@B(12)@B(60)) retains the same symmetry as C60, and the B(n) (n=84-116) clusters are generated around it. We further project the possibility of producing such B12 based giant clusters.

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