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

被引：1

作者：

Hao, Dong ^{[1
,2
]}

Tang, Xiangqian ^{[1
,2
]}

Wang, Wenyu ^{[1
,2
]}

An, Yang ^{[1
,2
]}

Wang, Yueyi ^{[2
]}

Shan, Xinyan ^{[1
]}

Lu, Xinghua ^{[1
,2
,3
,4
]}

机构：

[1] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China

[2] Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100190, Peoples R China

[3] Songshan Lake Lab Mat Sci, Dongguan 523808, Peoples R China

[4] Ctr Excellence Topol Quantum Computat, Beijing 100190, Peoples R China

来源：

CHINESE PHYSICS B | 2021年 / 30卷 / 09期

基金：

北京市自然科学基金; 中国国家自然科学基金;

关键词：

Au(111); molecular rotor; azobenzene; METAL-SURFACES; BENZENE; MOTORS;

D O I：

10.1088/1674-1056/ac11d9

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

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.

引用

页数：5

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