非平面酞菁在Cu（111）表面的取向有序：电偶极矩的强度和取向
Orientational Ordering of Nonplanar Phthalocyanines on Cu(111): Strength and Orientation of the Electric Dipole Moment
摘要：
为了研究分子偶极的取向有序性和相关的电子性质，我们用X射线驻波技术、光电子能谱学和量子化学计算研究了氯镓酞菁分子（GaClPc，Pc=C_32N_8H_16）在Cu（111）表面的吸附.我们发现，对于Cu（111）上的亚单层覆盖，大多数GaClPc分子通过与衬底形成共价键而以“Cl-向下”构型吸附。对于双层覆盖的XSW数据表明共存的“Cl-下”和“Cl-上”配置的基板上。为这两种情况和吸附物系统的补充计算建立的结构细节使我们能够分析所观察到的功函数的变化。
英文摘要：
In order to investigate the orientational ordering of molecular dipoles and the associated electronic properties, we studied the adsorption of chlorogallium phthalocyanine molecules (GaClPc, Pc=C_32N_8H_16) on Cu(111) using the X-ray standing wave technique, photoelectron spectroscopy, and quantum chemical calculations. We find that for sub-monolayer coverages on Cu(111) the majority of GaClPc molecules adsorb in a 'Cl-down' configuration by forming a covalent bond to the substrate. For bilayer coverages the XSW data indicate a co-existence of the 'Cl-down' and 'Cl-up' configuration on the substrate. The structural details established for both cases and supplementary calculations of the adsorbate system allow us to analyze the observed change of the work function.
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