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题名: Adsorption-induced structural changes of gold cations from two- to three-dimensions
作者: Yang, Xiao-Feng1, 2, 3;  Wang, Yi-Lei2;  Zhao, Ya-Fan2;  Wang, Ai-Qin1;  Zhang, Tao1;  Li, Jun2
通讯作者: 张涛 ;  Jun Li
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2010
DOI: 10.1039/b921367h
卷: 12, 期:12, 页:3038-3043
收录类别: SCI
文章类型: Article
部门归属: 15
项目归属: 1501
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Understanding the geometry structures of gold clusters, especially with adsorbates, is essential for designing highly active gold nanocatalysts. Here, we report a detailed theoretical study of the geometry structures of bare and CO-saturated Au(n)(+) (n = 4-6) clusters. It is found that the chemisorption of CO molecules leads to significant geometry changes of the gold clusters from two- to three-dimensions (3D), even for clusters as small as Au(4)(+). These gold cationic clusters exhibit characteristic coordination binding sites that have distinct electronic structures. We also find that commonly used density functional theory (DFT) methods have difficulty in accurately predicting energies of some isomers of Au(n)(+) clusters or Au(n)(CO)(n)(+) complexes, with the calculated relative energies strongly depending on the exchange-correlation functionals used. Caution must be exercised when using DFT methods as a blackbox for predicting the structures and energies of gold clusters.
关键词[WOS]: GENERALIZED GRADIENT APPROXIMATION ;  DENSITY-FUNCTIONAL CALCULATIONS ;  CARBON-MONOXIDE ADSORPTION ;  CATALYTICALLY ACTIVE GOLD ;  ION MOBILITY MEASUREMENTS ;  OXIDE-SUPPORTED GOLD ;  CO OXIDATION ;  CLUSTER ANIONS ;  PHOTOELECTRON-SPECTROSCOPY ;  VIBRATIONAL SPECTROSCOPY
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000275385700029
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/103345
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China

Recommended Citation:
Yang, Xiao-Feng,Wang, Yi-Lei,Zhao, Ya-Fan,et al. Adsorption-induced structural changes of gold cations from two- to three-dimensions[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2010,12(12):3038-3043.
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