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Boron fullerenes: From B80 to hole doped boron sheets

Rajendra R. Zope, Tunna Baruah, K. C. Lau, Amy Y. Liu, M. R. Pederson, and B. I. Dunlap
Phys. Rev. B 79, 161403(R) – Published 17 April 2009

Abstract

We demonstrate the existence of a family of stable boron fullerenes containing 80n2 atoms that is related to the family of 60n2 carbon icosahedral fullerene series and is compatible with the recently proposed stable boron sheets composed of triangular and hexagonal motifs. All electron density-functional calculations on the B320, B720, B1280, and B2000 confirm their stability and show that the quantum size effects open up electronic band gaps in the boron fullerenes at B1280. Boron fullerenes below B2000 have valence electronic structure identical to their corresponding carbon cousins from 60n2 family.

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  • Received 20 October 2008

DOI:https://doi.org/10.1103/PhysRevB.79.161403

©2009 American Physical Society

Authors & Affiliations

Rajendra R. Zope1, Tunna Baruah1, K. C. Lau2, Amy Y. Liu3, M. R. Pederson4, and B. I. Dunlap5

  • 1Department of Physics, The University of Texas at El Paso, El Paso, Texas 79968, USA
  • 2Department of Chemistry, George Washington University, Washington, D.C. 20052, USA
  • 3Department of Physics, Georgetown University, Washington, D.C. 20057, USA
  • 4Center for Computational Materials Science, US Naval Research Laboratory, Washington, D.C. 20375, USA
  • 5Theoretical Chemistry Section, US Naval Research Laboratory, Washington, D.C. 20375, USA

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Issue

Vol. 79, Iss. 16 — 15 April 2009

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