Structural and bonding properties of bcc-based B80 solids

Amy Y. Liu, Rajendra R. Zope, and Mark R. Pederson
Phys. Rev. B 78, 155422 – Published 16 October 2008

Abstract

A density-functional-theory investigation of bcc B80 and K6B80 is presented. The calculations show that B80 cages pack closely on a bcc lattice, with bond formation between atoms on both nearest-neighbor and next-nearest-neighbor molecules. While the binding energy of 9.9 eV/molecule is only about half that calculated for fcc B80, potassium intercalation of bcc B80 adds an ionic component to the binding to further stabilize the lattice. Both B80 and K6B80 are calculated to be metallic. The electronic structure is analyzed in terms of ionic and covalent effects, and the bonding is discussed in terms of a balance between two- and three-center bonding.

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  • Received 30 June 2008

DOI:https://doi.org/10.1103/PhysRevB.78.155422

©2008 American Physical Society

Authors & Affiliations

Amy Y. Liu1,2, Rajendra R. Zope3, and Mark R. Pederson2

  • 1Department of Physics, Georgetown University, Washington, DC 20057, USA
  • 2Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375, USA
  • 3Department of Physics, University of Texas at El Paso, El Paso, Texas 79958, USA

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Issue

Vol. 78, Iss. 15 — 15 October 2008

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