Optimization of various rutile TiO2 surface: A DFT calculation

In this paper, for the rutile phase, structures, relaxations and surface energies of the (110), (100), (101) and(001) faces were computed. The calculated surface energies are consistent with the natural rutile powdercomposition, even if a dependence on the number of layers of the slab used to model the surface wasidentified. Here we present a complete report of these quantities within a spin polarized Density FunctionalTheory calculation, including also the Hubbard term contribution. This good level of agreement has anadvantage with respect to other very accurate studies which have performed computationally expensivecalculations involving hybrid functionals, in that our method tends to be faster in addition to the treatmentof correlations. Herein, it appears that four valence electrons for titanium atoms are sufficient. The aim ofthis study was to optimize accurate rutile TiO2 surface models that will be used in further calculations. Ourresults show that the (110) rutile surface is the most stable surface.

کلیدواژه ها:

rutile surface ، TiO2 ، DFT ، Hubbard term contribution