مطالعه سطوح مختلف روتيل: محاسبهDFT

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 powder composition, even if a dependence on the number of layers of the slab used to model the surface was identified. Here we present a complete report of these quantities within a spin polarized Density Functional Theory calculation, including also the Hubbard term contribution. This good level of agreement has an advantage with respect to other very accurate studies which have performed computationally expensive calculations involving hybrid functionals, in that our method tends to be faster in addition to the treatment of correlations. Herein, it appears that four valence electrons for titanium atoms are sufficient. The aim of this study was to optimize accurate rutile TiO2 surface models that will be used in further calculations. Our results show that the (110) rutile surface is the most stable surface.

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 powder composition, even if a dependence on the number of layers of the slab used to model the surface was identified. Here we present a complete report of these quantities within a spin polarized Density Functional Theory calculation, including also the Hubbard term contribution. This good level of agreement has an advantage with respect to other very accurate studies which have performed computationally expensive calculations involving hybrid functionals, in that our method tends to be faster in addition to the treatment of correlations. Herein, it appears that four valence electrons for titanium atoms are sufficient. The aim of this study was to optimize accurate rutile TiO2 surface models that will be used in further calculations. Our results show that the (110) rutile surface is the most stable surface.