Adsorption of self-assembled monolayer on Cu(111): First-principles study

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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
ISSN	0217-9849
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
WOS记录号	WOS:000408627100006
引用统计
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):-.