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

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.