Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, ES-28049 Madrid, Spain.
J Chem Phys. 2011 Jan 28;134(4):044701. doi: 10.1063/1.3521271.
We analyze the benzene/Au(111) interface taking into account charging energy effects to properly describe the electronic structure of the interface and van der Waals interactions to obtain the adsorption energy and geometry. We also analyze the interface dipoles and discuss the barrier formation as a function of the metal work-function. We interpret our DFT calculations within the induced density of interface states (IDIS) model. Our results compare well with experimental and other theoretical results, showing that the dipole formation of these interfaces is due to the charge transfer between the metal and benzene, as described in the IDIS model.
我们分析了苯/Au(111)界面，考虑了充电能效应以正确描述界面的电子结构和范德华相互作用以获得吸附能和几何形状。我们还分析了界面偶极子，并讨论了作为金属功函数函数的势垒形成。我们在诱导界面态密度（IDIS）模型内解释了我们的 DFT 计算。我们的结果与实验和其他理论结果很好地吻合，表明这些界面的偶极子形成是由于金属和苯之间的电荷转移，如 IDIS 模型中所述。
