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Quantum-chemical modeling of the electronic structure and chemical bonding in yttrium dicarbide with orientational disordering of C2 dimers

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Abstract

We have investigated the electronic structure and chemical bonding in yttrium dicarbide. We have constructed a quantum-chemical model for the effect of orientational disordering of the C2 units within the YC2 structure on its electronic properties. We have established that the conduction properties of the dicarbide may vary from metallic to semiconductor type, depending on the relative orientation of the C2 dimers within the lattice.

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Authors
  1. A. L. Ivanovskii
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  2. A. A. Sofronov
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Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, 91 Pervomaiskaya ul., Ekaterinburg 620219, Russia. Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 36, No. 4, pp. 206–212, July–August, 2000.

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Ivanovskii, A.L., Sofronov, A.A. Quantum-chemical modeling of the electronic structure and chemical bonding in yttrium dicarbide with orientational disordering of C2 dimers. Theor Exp Chem 36, 187–193 (2000). https://doi.org/10.1007/BF02522749

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  • DOI: https://doi.org/10.1007/BF02522749

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