Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Computer quantum-chemical simulation of multicomponent SiO2 – MexOy systems

A.A. Gvozdenko, A.V. Blinov, M.A. Yasnaya, A.B. Golik, V.V. Raffa, V.N. Kramarenko, D.G. Maglakelidze, I.M. Shevchenko

North Caucasus Federal University

DOI: 10.26456/pcascnn/2020.12.394

Original article

Abstract: For the first time, in this work, the possibility of forming multicomponent SiO2 - Fe3O4, SiO2 - MnO2 and SiO2 - CuO systems by adsorption of a metal oxide layer consisting of nanoparticles of manganese (IV) dioxide, mixed iron oxide or nanoparticles of copper (II) oxide on the surface of SiO2 microspheres has been shown by means of a computer quantum-chemical simulation. According to the results of the scanning electron microscopy, it was found that formation of a metal oxide layer in the SiO2 - Fe3O4 sample occurred most uniformly among all the presented samples of multicomponent systems. Within the framework of quantum-chemical simulation, it was found that the most energetically favorable and stable was the interaction of SiO2 with Fe3O4 nanoparticles.

Keywords: nanocomposites, multicomponent systems, quantum-chemical simulation, sol-gel method

  • Аlexey A. Gvozdenko – 3 rd year student of the Department of Electronics and Nanotechnology of the Engineering Institute North Caucasus Federal University
  • Andrey V. Blinov – Senior Lecturer of the Department of Electronics and Nanotechnology of the Engineering Institute North Caucasus Federal University
  • Mariya A. Yasnaya – Ph. D., Assistant professor of the Department of Electronics and Nanotechnology of the Engineering Institute North Caucasus Federal University
  • Alexey B. Golik – 3rd year student of the Department of Electronics and Nanotechnology of the Engineering Institute North Caucasus Federal University
  • Vladislav V. Raffa – 2nd year student of the Department of Electronics and Nanotechnology of the Engineering Institute North Caucasus Federal University
  • Vasiliy N. Kramarenko – 3rd year student of the Department of Electronics and Nanotechnology of the Engineering Institute North Caucasus Federal University
  • David G. Maglakelidze – 1st year student of the Department of Electronics and Nanotechnology of the Engineering Institute North Caucasus Federal University
  • Irina M. Shevchenko – Ph. D., Assistant professor of the Department of Electronics and Nanotechnology of the Engineering Institute North Caucasus Federal University

Reference:

Gvozdenko, A.A. Computer quantum-chemical simulation of multicomponent SiO2 – MexOy systems / A.A. Gvozdenko, A.V. Blinov, M.A. Yasnaya, A.B. Golik, V.V. Raffa, V.N. Kramarenko, D.G. Maglakelidze, I.M. Shevchenko // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. – Tver: TSU, 2020. — I. 12. — P. 394-404. DOI: 10.26456/pcascnn/2020.12.394. (In Russian).

Full article (in Russian): download PDF file