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Unifying Chemical Bonding Models for Boranes

Published online by Cambridge University Press:  01 February 2011

Mao-Hua Du ,
Susumu Saito  and
S. B. Zhang
Mao-Hua Du
Affiliation:
mhdu@ornl.gov, Oak RIdge National Laboratory, Material Science and Technology Division, PO BOX 2008 MS6114, Oak Ridge, TN, 37831, United States, 865-576-6711
Susumu Saito
Affiliation:
saito@stat.phys.titech.ac.jp, Tokyo Institute of Technology, Department of Physics, 2-12-1 Oh-okayama, Meguro-ku, Tokyo, 152-8551, Japan
S. B. Zhang
Affiliation:
shengbai_zhang@nrel.gov, Rensselaer Polytechnic Institute,, Department of Physics, Applied Physics, and Astronomy, Troy, NY, 12180, United States
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Abstract

We demonstrate, based on first-principles calculations, that chemical bonding in deltahedral boron hydrides, Bn Hn 2− also known as closo boranes, can be understood within the three-center two-electron (3c2e) bonding model in line with other families of boranes. We show that bonding in the triangular lattice of Bn Hn 2− cages can be described by delocalized resonant 3c2e bonding. We also find that the reason for all the Bn Hn 2− to be dianions can be attributed to the reduction of boron coordination number in the deltahedral cage structure from that of boron sheet with triangular lattice.

Keywords

BHstructural

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1038: Symposium O – Nuclear Radiation Detection Materials , 2007 , 1038-O05-07
Copyright
Copyright © Materials Research Society 2008

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