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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

Information

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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