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Adsorption of self-assembled monolayer on Cu(111): First-principles study
Wang, Jian; Cheng, Jiang-Tao; Ma, Shang-Yi; Wang, Hong-De; Wang, J (reprint author), Univ Sci & Technol Liaoning, Coll Sci, Anshan 114051, Liaoning, Peoples R China.
2017-08-30
发表期刊WORLD SCIENTIFIC PUBL CO PTE LTD
ISSN0217-9849
卷号31期号:24页码:-
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.; 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.
部门归属[wang, jian ; cheng, jiang-tao ; wang, hong-de] univ sci & technol liaoning, coll sci, anshan 114051, liaoning, peoples r china ; [ma, shang-yi] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, liaoning, peoples r china
关键词Sams Work Function First-principles Van Der Waals Interaction
学科领域Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical
资助者Foundation of the Education Department of Liaoning Province of China [2016TSPY06]
收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/79134
专题中国科学院金属研究所
通讯作者Wang, J (reprint author), Univ Sci & Technol Liaoning, Coll Sci, Anshan 114051, Liaoning, Peoples R China.
推荐引用方式
GB/T 7714
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):-.
APA Wang, Jian,Cheng, Jiang-Tao,Ma, Shang-Yi,Wang, Hong-De,&Wang, J .(2017).Adsorption of self-assembled monolayer on Cu(111): First-principles study.WORLD SCIENTIFIC PUBL CO PTE LTD,31(24),-.
MLA Wang, Jian,et al."Adsorption of self-assembled monolayer on Cu(111): First-principles study".WORLD SCIENTIFIC PUBL CO PTE LTD 31.24(2017):-.
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