Quantum-chemical study of titanium monoxide nanoparticles with structural vacancies

Аннотация

The equilibrium concentration of structural vacancies in titanium monoxide nanoparticles has been calculated by the density functional tight binding (DFTB) method. The effect of vacancy content on the structure, shape, and thermodynamic stability of nanoparticles as well as on their electronic properties has been examined. The results are compared with the known experimental and theoretical data for macrocrystalline TiO state.