Abstract
It has been proposed that electrical transport in boron carbides is accomplished by hopping of singlet electron pairs between bipolaronic states localized on the icosahedra. Formation of a bipolaron will be accompanied by a distortion of the associated icosahedron. We have used quantum‐chemical calculational techniques to consider the relation between charge state and distortion for a system consisting of a B12 icosahedron and 12 tieoff atoms. It is found that localization of two extra electrons on an icosahedron results in a contraction of the icosahedral cage and a reduction of the total energy of the cluster by ∼1.3 eV compared to that of the neutral cluster. The reduction in energy corresponds to the formation energy of a bipolaron in our model. Extensions of the model planned include calculations of polaron vs. bipolaron formation energies.
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