Periodic Hartree-Fock Calculations of the Adsorption of Small Molecules on TiO 2

摘要: We present ab-initio Periodic Hartree-Fock calculations of small molecules on TiO2. These are effective core pseudopotential using the code CRYSTAL from group Torino [1]. The dimension for periodicity surface studies is two; represented by one or several layers and adsorbate repeated. thickness slab a limitation similar to that size cluster used as model. calculation depends coverage symmetry adsorbate. At high (θ=1) unit cell bare surface. Considering example two MgO implies with four atoms, each which has coordination number five. A comparable model would involve eight atoms in cube. Then atom only have three. For rutile (anatase), linear (zigzag) one- polymer can be first approach. In this simplified titanium an oxidation +IV. main crystallographic faces such (110) (100) obtained different coupling polymers.