Belser Axel, Greulich Katharina, Grüninger Peter, Bettinger Holger F, Peisert Heiko, Chassé Thomas
Institute of Physical and Theoretical Chemistry, University of Tübingen, Auf der Morgenstelle 18, 72076 Tübingen, Germany.
Institute of Organic Chemistry, University of Tübingen, Auf der Morgenstelle 18, 72076 Tübingen, Germany.
ACS Appl Mater Interfaces. 2020 Apr 22;12(16):19218-19225. doi: 10.1021/acsami.0c02324. Epub 2020 Apr 8.
Electronic interface properties and the initial growth of hexa--hexabenzocoronene with a borazine core (BN-HBC) on Au(111) have been studied by using X-ray photoelectron spectroscopy (XPS), low-energy electron diffraction (LEED), and scanning tunneling microscopy (STM). A weak, but non-negligible, interaction between BN-HBC and Au(111) was found at the interface. Both hexa--hexabenzocoronene (HBC) and BN-HBC molecules form well-defined monolayers. The different contrast in STM images of HBC and BN-HBC at different tunneling voltages with submolecular resolution can be ascribed to differences in the local density of states (LDOS). At positive and negative tunneling voltages, STM images reproduce the distribution of the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) as determined by density functional theory (DFT) calculations very well.
通过使用X射线光电子能谱（XPS）、低能电子衍射（LEED）和扫描隧道显微镜（STM），研究了具有硼嗪核（BN-HBC）的六-六苯并蔻在Au(111)上的电子界面性质和初始生长。在界面处发现BN-HBC与Au(111)之间存在微弱但不可忽略的相互作用。六-六苯并蔻（HBC）和BN-HBC分子均形成了定义明确的单分子层。在具有亚分子分辨率的不同隧穿电压下，HBC和BN-HBC的STM图像中不同的对比度可归因于局域态密度（LDOS）的差异。在正、负隧穿电压下，STM图像很好地再现了由密度泛函理论（DFT）计算确定的最高占据分子轨道和最低未占据分子轨道（HOMO和LUMO）的分布。
