Adsorption and rotational barrier for a single azobenzene molecule on Au(111)surface  

作　　者：Dong Hao Xiangqian Tang Wenyu Wang Yang An Yueyi Wang Xinyan Shan Xinghua Lu 郝东;唐向前;王文宇;安旸;王悦毅;单欣岩;陆兴华(Beijing National Laboratory for Condensed-Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;School of Physical Sciences,University of Chinese Academy of Sciences,Beijing 100190,China;Songshan Lake Laboratory for Materials Science,Dongguan 523808,China;Center for Excellence in Topological Quantum Computation,Beijing 100190,China)

机构地区：[1]Beijing National Laboratory for Condensed-Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China [2]School of Physical Sciences,University of Chinese Academy of Sciences,Beijing 100190,China [3]Songshan Lake Laboratory for Materials Science,Dongguan 523808,China [4]Center for Excellence in Topological Quantum Computation,Beijing 100190,China

出　　处：《Chinese Physics B》2021年第9期440-444,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.21961142021,11774395,91753136,and 11727902);the Beijing Natural Science Foundation,China(Grant No.4181003);the Strategic Priority Research Program(B)of the Chinese Academy of Sciences(Grant Nos.XDB30201000 and XDB28000000).

摘　　要：The orientation switching of a single azobenzene molecule on Au(111)surface excited by tunneling electrons and/or photons has been demonstrated in recent experiments.Here we investigate the rotation behavior of this molecular rotor by first-principles density functional theory(DFT)calculation.The anchor phenyl ring prefers adsorption on top of the fcc hollow site,simulated by a benzene molecule on close packed atomic surface.The adsorption energy for an azobenzene molecule on Au(111)surface is calculated to be about 1.76 eV.The rotational energy profile has been mapped with one of the phenyl rings pivots around the fcc hollow site,illustrating a potential barrier about 50 meV.The results are consistent with experimental observations and valuable for exploring a broad spectrum of molecules on this noble metal surface.

关 键 词：Au(111) molecular rotor AZOBENZENE 

分 类 号：TG146.31[一般工业技术—材料科学与工程]