Bi-isonicotinic acid on TiO2 rutile (110): calculated molecular and electronic structure
Bi-isonicotinic acid adsorption on rutile TiO2(1 1 0) surfaces has been studied using periodic first principles density functional calculations. The geometry of a dissociatively bridge-bonded adsorbate has been optimized, and the influence of the position of the dissociated protons on the surface examined. The results are in agreement with published experimental information on the adsorption geome