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Imaging Molecular Orbitals of Single Picene Molecules Adsorbed on Cu(111) Surface: a Combined Experimental and Theoretical Study
Chun-sheng Zhou,Huan Shan,Bin Li,Ai-di Zhao
Author NameAffiliationE-mail
Chun-sheng Zhou Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China;Department of Physics, University of Science and Technology of China, Hefei 230026, China  
Huan Shan Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China  
Bin Li Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China libin@mail.ustc.edu.cn 
Ai-di Zhao Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China  
Abstract:
Picene, which attracts the great interest of researchers, not only can be used to fabricate thin film transistors with high hole mobilities, but also is the parent material of a new type organic superconductor. Here, we investigate the electronic properties of individual picene molecules directly adsorbed on Cu(111) surface by a combination of experimental scanning tunneling microscopy/spectroscopy measurements and theoretical calculations based on the density functional theory. At low coverage, the picene molecules exhibit mono-dispersed adsorption behavior with the benzene ring planes parallel to the surface. The highest occupied state around-1.2 V and the lowest unoccupied state around 1.6 V with an obvious energy gap of the singly adsorbed picene molecule are identified by the dI/dV spectra and maps. In addition, we observe the strong dependence of the dI/dV signal of the unoccupied states on the intramolecular positions. Our first-principles calculations reproduce the above experimental results and interpret them as a specific molecule-substrate interaction and energy/spatial distributions of hybrid states mainly derived from different molecular orbitals of picene with some intermixing between them. This work provides direct information on the local electronic structure of individual picene on a metallic substrate and will facilitate the understanding the dependence of electron transport properties on the coupling between molecules and metal electrodes in single-molecule devices.
Key words:  Scanning tunneling microscopy  Picene  Molecular orbitals  Density functional theory
FundProject:This work was supported by the National Basic Research Program of China (No.2011CB921400),the Strategic Priority Research Program (B) of the Chinese Academy of Sciences (No.XDB01020100),the Key Research Program of the Chinese Academy of Sciences (No.KJCX2-EWJ02),the Youth Innovation Promotion Association of the Chinese Academy of Sciences (No.2011322),and the National Natural Science Foundation of China (No.21473174,No.21273210,and No.51132007).
对Cu(111)表面吸附的单个苉分子的分子轨道进行成像:一个实验与理论相结合的研究
周春生,单欢,李斌,赵爱迪
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DOI:10.1063/1674-0068/30/cjcp1606123
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