Mathematical modeling of the electronic structure of Titanium dioxide (TiO2)‎ nanoparticles

Abstract EN

The calculation of the number of atoms of the given dimensional nanoparticle, composed of different type atoms has been researched in this work.

The calculations have been carried out for nanoparticles of titanium dioxide.

Theoretical visual models have been configured, and quantum - mechanical calculations have been carried out for (TiO2)6 nanoparticle.

The calculations for titanium dioxide nanoparticle have been carried out on the basis of Gaussian atomic orbitals.

Besides, Gaussian functions have been used as atomic orbitals.

The numerical values of unknown coefficients of the linear combination of atomic orbitals of the atoms of the titanium nanoparticle have been found from the solution of Hartree-Fock-Roothaan (HFR) equations.

The values of orbital energies, ionization potential, and the total electronic energy of titanium dioxide nanoparticles have been determined.

The calculations show that, titanium dioxide nanoparticle is tough, electrophile, and stable dielectric, material.

The effective charge of atoms have been calculated, and the theoretical visual mode of titanium dioxide nanopartical have been constructed.