First-principles studies: Thiolated AU(2)Cr and AU(6)Cr clusters

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	First-principles studies: Thiolated AU(2)Cr and AU(6)Cr clusters; First-principles studies: Thiolated AU(2)Cr and AU(6)Cr clusters
	K. L. Yao; Y. Min; Z. L. Liu
	2008 ; 2008
发表期刊	Physica E-Low-Dimensional Systems & Nanostructures ; Physica E-Low-Dimensional Systems & Nanostructures
ISSN	1386-9477 ; 1386-9477
卷号	40 期号:10 页码:3193-3198
摘要	The structural, energetic and magnetic properties of thiol-passivating AU(2)Cr and AU(6)Cr clusters are investigated by performing first-principles calculation based on density functional theory. We find that the adsorption of thiolate is energetically more favorable than thiol and that the thiolates favor "top" site adsorption on Cr atom in one methanethiolate adsorbed AU(2)Cr cluster while they favor "bridge" site adsorption on top of the middle point of Cr-Au bonds in three methanethiolates adsorbed Au2Cr cluster. In thiol-passivating Au6Cr cluster, the thiol favor "top" site adsorption on top of atom Au while the thiolate favor "bridge" site adsorption on top of the middle point of Au-Au bonds. The energetics of the reactions indicates that these thiol-passivating AU2Cr or AU6Cr clusters can be used as hydrogen storage materials. There are large and positive spin populations on atom Cr. The spin populations of atoms Au, S and H are attributed to both the spin delocalization and the spin polarization mechanisms. (C) 2008 Elsevier B.V. All rights reserved.; The structural, energetic and magnetic properties of thiol-passivating AU(2)Cr and AU(6)Cr clusters are investigated by performing first-principles calculation based on density functional theory. We find that the adsorption of thiolate is energetically more favorable than thiol and that the thiolates favor "top" site adsorption on Cr atom in one methanethiolate adsorbed AU(2)Cr cluster while they favor "bridge" site adsorption on top of the middle point of Cr-Au bonds in three methanethiolates adsorbed Au2Cr cluster. In thiol-passivating Au6Cr cluster, the thiol favor "top" site adsorption on top of atom Au while the thiolate favor "bridge" site adsorption on top of the middle point of Au-Au bonds. The energetics of the reactions indicates that these thiol-passivating AU2Cr or AU6Cr clusters can be used as hydrogen storage materials. There are large and positive spin populations on atom Cr. The spin populations of atoms Au, S and H are attributed to both the spin delocalization and the spin polarization mechanisms. (C) 2008 Elsevier B.V. All rights reserved.
部门归属	[yao, k. l.; min, y.; liu, z. l.] huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;min, y (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;minyi1207@163.com ; [yao, k. l.; min, y.; liu, z. l.] huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;min, y (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;minyi1207@163.com
关键词	Density Functional Calculations Density Functional Calculations Cluster Cluster Spin Delocalization Spin Delocalization Spin Spin Polarization Polarization Self-assembled Monolayers Self-assembled Monolayers Small Gold Clusters Small Gold Clusters Hydrogen Storage Hydrogen Storage Electron-transport Electron-transport Carbon Nanotubes Carbon Nanotubes Room-temperature Room-temperature Methanethiol Methanethiol Adsorption Adsorption Surface Surface Nanoparticle Nanoparticle
URL	查看原文 ; 查看原文
WOS记录号	WOS:000259715800033 ; WOS:000259715800033
引用统计	被引频次：5[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/321006/33286
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,Y. Min,Z. L. Liu. First-principles studies: Thiolated AU(2)Cr and AU(6)Cr clusters, First-principles studies: Thiolated AU(2)Cr and AU(6)Cr clusters[J]. Physica E-Low-Dimensional Systems & Nanostructures, Physica E-Low-Dimensional Systems & Nanostructures,2008, 2008,40, 40(10):3193-3198, 3193-3198.
APA	K. L. Yao,Y. Min,&Z. L. Liu.(2008).First-principles studies: Thiolated AU(2)Cr and AU(6)Cr clusters.Physica E-Low-Dimensional Systems & Nanostructures,40(10),3193-3198.
MLA	K. L. Yao,et al."First-principles studies: Thiolated AU(2)Cr and AU(6)Cr clusters".Physica E-Low-Dimensional Systems & Nanostructures 40.10(2008):3193-3198.