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Adsorption-induced structural changes of gold cations from two- to three-dimensions
Yang, Xiao-Feng1,2,3; Wang, Yi-Lei2; Zhao, Ya-Fan2; Wang, Ai-Qin1; Zhang, Tao1; Li, Jun2; Zhang T(张涛); Jun Li
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2010
DOI10.1039/b921367h
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
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
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.
语种英语
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WOS记录号WOS:000275385700029
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被引频次:18[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/103345
专题中国科学院大连化学物理研究所
通讯作者Zhang T(张涛); Jun Li
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
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GB/T 7714
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.
APA Yang, Xiao-Feng.,Wang, Yi-Lei.,Zhao, Ya-Fan.,Wang, Ai-Qin.,Zhang, Tao.,...&Jun Li.(2010).Adsorption-induced structural changes of gold cations from two- to three-dimensions.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,12(12),3038-3043.
MLA Yang, Xiao-Feng,et al."Adsorption-induced structural changes of gold cations from two- to three-dimensions".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12.12(2010):3038-3043.
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