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

CORC > 金属研究所 > 中国科学院金属研究所

	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.
刊名	WORLD SCIENTIFIC PUBL CO PTE LTD
	2017-08-30
卷号	31 期号:24 页码:-
关键词	Sams Work Function First-principles Van Der Waals Interaction
ISSN号	0217-9849
英文摘要	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.
学科主题	Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical
语种	英语
资助机构	Foundation of the Education Department of Liaoning Province of China [2016TSPY06]
公开日期	2018-01-10
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/79134]
专题	金属研究所_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):-.