PERIODIC INDO CALCULATIONS OF ORGANIC ADSORBATES ON A TIO2 SURFACE

A new parametrization for use in periodic semiempirical quantum-chemic al INDO calculations is proposed. Parameter sets for C and N atoms are tested on a number of C- and N-containing molecules, giving reasonabl y good agreement with experimental data and/or ab initio results. The new parametrization is intended for studies of organic adsorbates on o xide surfaces using a periodic large unit cell (LUC) model. As an exam ple, two possible adsorption geometries for bi-isonicotinic acid on a TiO2 rutile(110) surface were investigated, and structural effects inv olved in the adsorption are discussed. (C) 1998 John Wiley & Sons, Inc .