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Quantum-chemical approaches to identification of nanostructures synthesized by molecular layering technique

  • Supplement: Rossiiskii Khimicheskii Zhurnal-Zhurnal Rossiiskogo Khimicheskogo Obshchestva im. D.I. Mendeleeva (Russian Chemistry Journal)
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Abstract

Identification of nanostructures synthesized on silica surface by molecular layering technique was discussed with the example of vanadium oxide systems. Variation of technological factors in synthesis of the nanostructures was analyzed from the standpoint of controlling their chemical composition and local structure, as well as in the context of relationships with the stability and functional characteristics. It was shown that, based on chemical analysis and vibrational spectroscopy data, the element-containing nanostructures can be identified only ambiguously, while a promising alternative can be found in quantum-chemical modeling. The optimal modeling modes and methods were elucidated with the use of the cluster approach. The Gaussian03 calculations showed that the Si-O-V stretching vibration frequency varies with the number of the metal-silica surface bonds. The predictions for nanosystems with different local structures quantitatively agree with the experimental spectral characteristics and are suitable for identification of the objects examined.

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  1. St. Petersburg State Institute of Technology, Moskovskii pr. 26, St. Petersburg, 190013, Russia

    A. A. Malygin & S. D. Dubrovenskii

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  1. A. A. Malygin
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  2. S. D. Dubrovenskii
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Original Russian Text © A.A. Malygin, S.D. Dubrovenskii, 2010, published in Rossiiskii Khimicheskii Zhurnal, 2010, Vol. 53, No. 2, pp. 98–110.

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Malygin, A.A., Dubrovenskii, S.D. Quantum-chemical approaches to identification of nanostructures synthesized by molecular layering technique. Russ J Gen Chem 80, 643–657 (2010). https://doi.org/10.1134/S1070363210030448

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