Rangan Sylvie, Ruggieri Charles, Bartynski Robert, Martínez José Ignacio, Flores Fernando, Ortega José
Department of Physics and Astronomy and Laboratory for Surface Modification, Rutgers, The State University of New Jersey , Piscataway, New Jersey 08854-8019, United States.
Department of Surfaces, Coatings and Molecular Astrophysics, Institute of Materials Science of Madrid (ICMM-CSIC) , Sor Juana Inés de la Cruz 3, ES-28049 Madrid, Spain.
J Phys Chem B. 2018 Jan 18;122(2):534-542. doi: 10.1021/acs.jpcb.7b04227. Epub 2017 Jun 30.
The adsorption geometry and energy alignment at the PTCDA/TiO(110) interface are investigated using a combination of experimental and theoretical approaches. The energy alignment is determined experimentally from the occupied and unoccupied states electronic structure measured using X-ray and UV photoemission and inverse photoemission, respectively. Two possible adsorption geometries compatible with previous studies, a flat geometry and a tilted geometry, were explored using DFT techniques, in order to obtain theoretical STM images and energy alignment at the interface. Both STM images simulation and resulting energy alignment point to a tilted geometry for PTCDA on TiO(110).
采用实验和理论相结合的方法研究了PTCDA/TiO(110)界面的吸附几何结构和能量排列。能量排列分别通过使用X射线和紫外光电子能谱以及逆光电子能谱测量的占据态和未占据态电子结构进行实验确定。为了获得界面处的理论STM图像和能量排列，使用密度泛函理论（DFT）技术探索了两种与先前研究兼容的可能吸附几何结构，即平面几何结构和倾斜几何结构。STM图像模拟和由此产生的能量排列都表明PTCDA在TiO(110)上呈倾斜几何结构。
