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题名: Adsorption of self-assembled monolayer on Cu(111): First-principles study
作者: Wang, Jian;  Cheng, Jiang-Tao;  Ma, Shang-Yi;  Wang, Hong-De
发表日期: 2017-8-30
摘要: The density function theory is used to explore the structures of alkyl-thiolate (RS, R-CH3, CF3) monolayer on the Cu(111) surface. By performing the total energy calculations for RS at three possible adsorption sites (fcc, hcp, bridge) with five different coverages (1/12, 1/9, 1/6, 1/4, 1/3), we obtained the stable adsorption configurations of the Cu RS system. Especially, the effect of Van der Waals interaction on the adsorption configurations was studied by the DFT-D2 method. The work functions for Cu RS (R=CH3, CF3) systems were calculated, we find that the CH3S adsorbed on the Cu(111) surface decreases the metal work function remarkably, and the work functions strongly depend on the coverage. In the case of the Cu CF3S system, the results are just the opposite. Thus, controlling the kind and coverage of the surface adsorbates would be an effective technique to tune the work function of the metal.
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Recommended Citation:
Wang, Jian,Cheng, Jiang-Tao,Ma, Shang-Yi,et al. Adsorption Of Self-assembled Monolayer On Cu(111): First-principles Study[J]. World Scientific Publ Co Pte Ltd,2017,31(24):-.

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