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Features of Electron Density Distribution in Delafossite Cualo2

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Journal of Applied Spectroscopy Aims and scope

We have used pulsed 63,65Cu nuclear quadrupole resonance at room temperature to study the semiconductor compound CuAlO2 with a delafossite crystal structure, and we have determined the quadrupole frequency νQ = 28.12 MHz and the asymmetry parameter η ~ 0, which we used to study the features of the electron density distribution in the vicinity of the quadrupolar nucleus. In order to take into account the influence of correlation effects on the electric field gradient, we carried out ab initio calculations within the density functional theory (DFT) approximation using a set of correlation functionals VWN1RPA, VWN5, PW91LDA, CPW91, and B3LYP1. We mapped the electron density distribution in the vicinity of the quadrupolar copper nucleus for the Cu7Al6o ‐ 114 cluster and we calculated the size of the LUMO–HOMO gap, Δ ~ 3.33 eV. We established the anisotropy of the spatial electron density distribution. Based on analysis of the electron density distribution obtained, we suggest that the bond in CuAlO2 is not purely covalent.

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Authors and Affiliations

  1. Kazan State Power Engineering University, 51 Krasnoselskaya Str., Kazan, 420066, Russia

    A. I. Pogoreltsev, S. V. Schmidt, A. N. Gavrilenko, D. A. Shulgin & V. L. Matukhin

  2. Maxim Tank Belarusian State Pedagogical University, Minsk, Belarus

    B. V. Korzun

  3. Borough of Manhattan Community College, the City University of New York, New York, USA

    B. V. Korzun

Authors
  1. A. I. Pogoreltsev
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  2. S. V. Schmidt
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  3. A. N. Gavrilenko
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  4. D. A. Shulgin
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  5. B. V. Korzun
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  6. V. L. Matukhin
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Correspondence to V. L. Matukhin.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 82, No. 3, pp. 411–416, May–June, 2015.

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Pogoreltsev, A.I., Schmidt, S.V., Gavrilenko, A.N. et al. Features of Electron Density Distribution in Delafossite Cualo2 . J Appl Spectrosc 82, 420–424 (2015). https://doi.org/10.1007/s10812-015-0123-y

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  • DOI: https://doi.org/10.1007/s10812-015-0123-y

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