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Geometrical and electronic structure of small copper nanoclusters: XANES and DFT analysis

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Abstract

The geometrical and electronic structure of small copper nanoclusters was studied by density functional theory (DFT) and analysis of X-ray absorption spectra. It was shown that the icosahedral geometry of small copper nanoclusters of 13 atoms was energetically more stable than cuboctahedral geometry. The binding energies in these structures were compared; the theoretical XANES spectra were compared with experiment. The paper gives the results of ab initio calculations of the electronic structure of copper clusters differing in size.

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Authors and Affiliations

  1. Research and Educational Center “Nanosized Structure of Substances,”, South Federal University, Rostov-on-Don, Russia

    V. L. Mazalova & A. V. Soldatov

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  1. V. L. Mazalova
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  2. A. V. Soldatov
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Correspondence to V. L. Mazalova.

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Original Russian Text Copyright © 2008 by V. L. Mazalova and A. V. Soldatov

__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 49, Supplement, pp. S110–S117, 2008.

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Mazalova, V.L., Soldatov, A.V. Geometrical and electronic structure of small copper nanoclusters: XANES and DFT analysis. J Struct Chem 49 (Suppl 1), 107–115 (2008). https://doi.org/10.1007/s10947-008-0208-z

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