LAUSR

Abstract The bulk titanium monoxide TiO – a promising thermoelectric component – contains a significant number of structural vacancies on both sublattices even at strictly stoichiometric composition. Their condition predetermines many physical properties of TiO, including electronic structure. Yet, the role of specific surface and the size factor in regulation of both distribution and concentration of the vacancies in nanosized TiO has not been elucidated. To fulfill this gap the quantum-chemical DFTB calculations have been performed. According to calculations, the content of vacancies in a TiO nanoparticle should be lower, than that in the bulk, hence, the surface acts as a structure stabilizing agent. At that, the calculated DOS for both the crystals with vacancies and the nanoparticles with any content of vacancies possess a great similarity.