Electronic Interactions at romatic-Metal Oxide Interfaces Calculated from First Principles
The electronic structure of interfaces between aromatic adsorbates and metal oxide surfaces has been investigated using periodic hybrid ab initio Hartree–Fock-density functional theory calculations. Strong interfacial electronic coupling is observed for isonicotinic acid adsorbed on ZnO(1 0 0) and TiO2(1 1 0) surfaces. The results are in good agreement with experiments of ultrafast surface electro