Studies of the effects of hydrogen bonding on monolayer structures of C18H37X (X = OH, SH) on HOPG

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	Studies of the effects of hydrogen bonding on monolayer structures of C18H37X (X = OH, SH) on HOPG
	Yin, SX; Wang, C; Xu, QM; Lei, SB; Wan, LJ; Bai, CL
刊名	CHEMICAL PHYSICS LETTERS
	2001-11-09
卷号	348 期号:3-4 页码:321-328
ISSN号	0009-2614
英文摘要	Based on Scanning tunneling microscopy (STM) observations of 1-C18H37X (X = OH, SH) adsorbed on HOPG, the hydrogen bonded complexes were studied using density functional theory (DFT) and molecular mechanics (MM). At, B3LYP/6-31g and B3LYP/6-311g** levels, molecular dimers connected by hydrogen bond were obtained. The models of 1-C18H37X monolayer were optimized by consistent valence force field (CVFF), whose structures and interaction energies agree well with DFT calculations. It is noticed that due to the stronger hydrogen bond interactions between C18H37OH molecules, C18H37OH adsorbed on HOPG shows only one kind of molecular arrangement, while C18H37SH exhibits two kinds of packing induced by alkyl-alkyl and adsorbate-substrate interactions. (C) 2001 Published by Elsevier Science B.V.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000172089900023
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/77143]
专题	中国科学院化学研究所
通讯作者	Bai, CL
作者单位	Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Yin, SX,Wang, C,Xu, QM,et al. Studies of the effects of hydrogen bonding on monolayer structures of C18H37X (X = OH, SH) on HOPG[J]. CHEMICAL PHYSICS LETTERS,2001,348(3-4):321-328.
APA	Yin, SX,Wang, C,Xu, QM,Lei, SB,Wan, LJ,&Bai, CL.(2001).Studies of the effects of hydrogen bonding on monolayer structures of C18H37X (X = OH, SH) on HOPG.CHEMICAL PHYSICS LETTERS,348(3-4),321-328.
MLA	Yin, SX,et al."Studies of the effects of hydrogen bonding on monolayer structures of C18H37X (X = OH, SH) on HOPG".CHEMICAL PHYSICS LETTERS 348.3-4(2001):321-328.