Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface

IMR OpenIR

	Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface
	G. Z. Liu; S. H. Chen; H. F. Ma; X. Y. Liu
	2007
发表期刊	Journal of the Serbian Chemical Society
ISSN	0352-5139
卷号	72 期号:5 页码:475-484
摘要	In this study, the adsorption process of 1,5-diphenylcarbazide (DPC) self-assembled monolayers on a copper surface was investigated by using molecular mechanics. The results indicated that the interaction of the alpha-electrons in the -NH-NH- group and the pi-electrons in the phenyl ring could lead to strong adsorption of the highly symmetric DPC molecules on a copper surface. The synergy efect of the phenyl ring and the -NH-NH- group made the whole DPC molecule lay in parallel orientation on a copper surface when the coverage was low. However, at high coverage, the phenyl ring was sligtly tilted because of the repulsion of the DPC molecules, while the groups remained parallel to the copper surface.
部门归属	shandong univ, dept chem, jinan 250100, peoples r china. state key lab corros & protect, shenyang 110015, peoples r china.;chen, sh (reprint author), shandong univ, dept chem, jinan 250100, peoples r china;shchen@sdu.edu.cn
关键词	Self-assembled Monolayers (Sams) 1 5-diphenylcarbazide Copper Molecular Mechanics Corrosion Protection Dynamics Simulation Hydrochloric-acid Au(111) Surface Schiff-base Inhibition Steel Minimization Films
URL	查看原文
WOS记录号	WOS:000247579900008
引用统计	被引频次：6[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33701
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	G. Z. Liu,S. H. Chen,H. F. Ma,et al. Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface[J]. Journal of the Serbian Chemical Society,2007,72(5):475-484.
APA	G. Z. Liu,S. H. Chen,H. F. Ma,&X. Y. Liu.(2007).Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface.Journal of the Serbian Chemical Society,72(5),475-484.
MLA	G. Z. Liu,et al."Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface".Journal of the Serbian Chemical Society 72.5(2007):475-484.