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Interface properties and electronic structures of aromatic molecules with anhydride and thio-functional groups on Ag (111) and Au (111) substrates |
| Wei-Qi Yu(余维琪)1,2, Hong-Jun Xiao(肖红君)2, Ge-Ming Wang(王戈明)1 |
1 Wuhan Institute of Technology, Wuhan 430205, China;
2 National Center for Nanoscience and Technology, Beijing 100190, China |
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Abstract 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.
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Received: 21 July 2019
Revised: 17 August 2019
Accepted manuscript online:
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PACS:
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31.15.V-
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(Electron correlation calculations for atoms, ions and molecules)
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31.10.+z
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(Theory of electronic structure, electronic transitions, and chemical binding)
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68.43.-h
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(Chemisorption/physisorption: adsorbates on surfaces)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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| Fund: 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), and the National Supercomputing Center in Tianjin. |
Corresponding Authors:
Hong-Jun Xiao
E-mail: xiaohj@nanoctr.cn
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Cite this article:
Wei-Qi Yu(余维琪), Hong-Jun Xiao(肖红君), Ge-Ming Wang(王戈明) Interface properties and electronic structures of aromatic molecules with anhydride and thio-functional groups on Ag (111) and Au (111) substrates 2019 Chin. Phys. B 28 103101
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