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Chin. Phys. B, 2021, Vol. 30(9): 096805    DOI: 10.1088/1674-1056/ac11d9

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

Dong Hao(郝东)1,2, Xiangqian Tang(唐向前)1,2, Wenyu Wang(王文宇)1,2, Yang An(安旸)1,2, Yueyi Wang(王悦毅)2, Xinyan Shan(单欣岩)1,†, and Xinghua Lu(陆兴华)1,2,3,4,‡
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
Abstract  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.
Keywords:  Au(111)      molecular rotor      azobenzene  
Received:  16 April 2021      Revised:  07 July 2021      Accepted manuscript online:  07 July 2021
PACS:  68.43.Fg (Adsorbate structure (binding sites, geometry))  
  34.35.+a (Interactions of atoms and molecules with surfaces)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  33.15.Hp (Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics))  
Fund: 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).
Corresponding Authors:  Xinyan Shan, Xinghua Lu     E-mail:;

Cite this article: 

Dong Hao(郝东), Xiangqian Tang(唐向前), Wenyu Wang(王文宇), Yang An(安旸), Yueyi Wang(王悦毅), Xinyan Shan(单欣岩), and Xinghua Lu(陆兴华) Adsorption and rotational barrier for a single azobenzene molecule on Au(111) surface 2021 Chin. Phys. B 30 096805

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