We report ab initio density functional theory calculations for the metal-free phthalocyanine (H 2 Pc) and zinc phthalocyanine (ZnPc) molecules adsorbed on rutile titania TiO 2 (110) stoichiometric and reduced surface. The hybrid nanostructures that combine titania surfaces with organic molecules help to improve the applications for both the titania surface and the organic molecule. We determine the atomic structures for all possible adsorption sites through total energy calculations and atomic structure optimizations. We find that the surface oxygen atoms play a crucial role in determining the best adsorption position and adsorption energies. Charge transfer occurs from the phthalocyanine to the surface. The electronic structure of the hybrid system indicates the appearance of surface states in the energy gap of the bare surface. We univocally determined that these new states involve N atoms and are originated only from the surface atoms with no bulk contribut...

中文翻译：

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化学计量和还原金红石型TiO 2（110）上对酞菁的吸附

我们报告从头算密度泛函理论计算的无金属酞菁（H 2 Pc）和锌酞菁（ZnPc）分子吸附在金红石型二氧化钛TiO 2（110）的化学计量和还原的表面上。将二氧化钛表面与有机分子结合的杂化纳米结构有助于改善二氧化钛表面和有机分子的应用。我们通过总能量计算和原子结构优化来确定所有可能的吸附位点的原子结构。我们发现，表面氧原子在确定最佳吸附位置和吸附能方面起着至关重要的作用。电荷从酞菁转移到表面。混合系统的电子结构表明在裸露表面的能隙中表面状态的出现。