Superfici di TiO2 di tipo anatasio e loro interazioni con la glicina

TiO2 Anatase surface has many excellent applications in photocatalysis and biomaterials thanks to its photo activity and biocompatibility. This research is designed to study theoretically the surface interaction properties of the Anatase TiO2 surface with the simplest amino acid, Glycine, to seek further applications. The professional software CRYSTAL is applied for the calculation; various calculation parameters, density functional and basis sets were first determined for bulk, surface and adsorption studies. Selected symmetric and stoichiometric TiO2 Anatase surface Slabs were constructed and their lattice parameters and surface energies, both with bulk -like relaxation and full relaxation. The stability of these slabs and surfaces were compared The Adsorption configurations and energies of Glycine on the Anatase 101 surfaces were calculated.