Quantum-chemical calculations of oxygen molecule’s behavior on the rutile’s surface

Authors

  • Diana G. Vlasova student of the Material Science and Industry of Nanosystems, chemical faculty, Voronezh State University, Voronezh, email: diddivl06@gmail.com
  • Boris M. Darinskii doctor of physical and mathematical sciences, professor of the department of Material Science and Industry of Nanosystems, chemical faculty, Voronezh State University, Voronezh.

Keywords:

rutile, oxygen molecule, clasters, molecular orbitals, CW-complex.

Abstract

The quantum-chemical calculations of the oxygen molecule’s behavior on the rutile’s surface were
carried out using DFT method. The energy minima, corresponding to stable and metastable states, were
determined according to geometric coordinates of the oxygen molecule. The orbital analysis of the system
was conducted, the orbitals’ rearrangement from the initial state to the final through saddle position was
shown.

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Published

2019-11-19

Issue

Vol. 14 No. 4 (2014): Sorbtsionnye i Khromatograficheskie Protsessy

Section

Статьи

How to Cite

Quantum-chemical calculations of oxygen molecule’s behavior on the rutile’s surface. (2019). Sorbtsionnye I Khromatograficheskie Protsessy, 14(4). https://journals.vsu.ru/sorpchrom/article/view/1515

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