Adsorption and Vibrational Properties of H(2)O Monomer on NaCl(100) Surface

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	Adsorption and Vibrational Properties of H(2)O Monomer on NaCl(100) Surface
	Yang, Y ; Wang, EG
刊名	JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
	2004
卷号	1 期号:1 页码:88
ISSN号	1546-1955
通讯作者	Wang, EG: Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China.
中文摘要	Ab initio density functional theory (DFT) is employed to study the adsorption and vibrational properties of a H(2)O monomer on a NaCl(100) surface. Based on the typical configurations calculated, we find that it is possible to distinguish different adsorption states by the vibrational spectra of H(2)O monomers, especially for the configurations that form hydrogen bonds with Cl(-) and those that do not. Further, by molecular dynamics simulations, we also confirm that an upright standing configuration (upon the top site of Na(+)), which was previously proposed by Allouche (Surf. Sci. 406, 279 (1998)), is thermodynamically unstable.
收录类别	SCI
资助信息	NSF [60021403, 10134030, 10374105]; MOST of China [02000067103, 2002AA311150]
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/33497]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Yang, Y,Wang, EG. Adsorption and Vibrational Properties of H(2)O Monomer on NaCl(100) Surface[J]. JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE,2004,1(1):88.
APA	Yang, Y,&Wang, EG.(2004).Adsorption and Vibrational Properties of H(2)O Monomer on NaCl(100) Surface.JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE,1(1),88.
MLA	Yang, Y,et al."Adsorption and Vibrational Properties of H(2)O Monomer on NaCl(100) Surface".JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 1.1(2004):88.