Stuffing Improves the Stability of Fullerenelike Boron Clusters

Dasari L. V. K. Prasad and Eluvathingal D. Jemmis
Phys. Rev. Lett. 100, 165504 – Published 24 April 2008
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Abstract

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 2c2e σ bonds. The resulting B84 (B12@B12@B60) retains the same symmetry as C60, and the Bn (n=84116) clusters are generated around it. We further project the possibility of producing such B12 based giant clusters.

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  • Received 14 December 2007

DOI:https://doi.org/10.1103/PhysRevLett.100.165504

©2008 American Physical Society

Authors & Affiliations

Dasari L. V. K. Prasad1,2 and Eluvathingal D. Jemmis2,*

  • 1School of Chemistry, University of Hyderabad, Hyderabad 560 046, India
  • 2Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560 012 India

  • *jemmis@ipc.iisc.ernet.in

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Vol. 100, Iss. 16 — 25 April 2008

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