Interface properties and electronic structures of aromatic molecules with anhydride and thio-functional groups on Ag（111） and Au（111） substrates

论文摘要

First-principles calculations for several aromatic molecules with anhydride and thio groups on Ag（111） and Au（111）reveal that the self-assembly structures and the interface properties are mainly determined by the functional groups of aromatic molecules. Detailed investigations of the electronic structures show that the electrons in molecular backbone are redistributed and charge transfer occurs through the bond between the metal and the functional groups after these molecules have been deposited on a metal substrate. The interaction between Ag（111）（or Au（111）） and aromatic molecules with anhydride functional groups strengthens the π bonds in the molecular backbone, while that between Ag（111）（or Au（111））and aromatic molecules with sulfur weakens the π bonds. However, the intrinsic electronic structures of the molecules are mostly conserved. The large-sized aromatic backbone has less influence on the nature of electronic structures than the small-sized one, either at the interface or at the molecules. These results are useful to build the good metal–molecule contact in molecule-based devices.

论文目录

文章来源

类型: 期刊论文

作者: 余维琪,肖红君,王戈明

来源: Chinese Physics B 2019年10期

年度: 2019

分类: 基础科学,工程科技Ⅰ辑

专业: 化学

单位: Wuhan Institute of Technology,National Center for Nanoscience and Technology

基金: Project supported by the National Natural Science Foundation of China(Grant Nos.51471185 and 51325204),the National Key Research and Development Program of China(Grant No.2016YFJC020013),the National Supercomputing Center in Tianjin

分类号: O641.3

页码: 290-295

总页数: 6

文件大小: 619K

下载量: 6

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