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Photoelectron Imaging and Theoretical Calculations of Bimetallic Clusters: AgCu-, AgCu2-, and Ag2Cu-
Xie, Hua1; Li, Xiaoyi2; Zhao, Lijuan2; Qin, Zhengbo1; Wu, Xia1; Tang, Zichao1; Xing, Xiaopeng2
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2012-10-25
DOI10.1021/jp307478x
116期:42页:10365-10370
收录类别SCI
文章类型Article
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]IB METALS CU ; ANIONS ; SPECTROSCOPY ; AU ; IONS ; TRIMERS ; DIMERS ; REACTIVITY ; MOLECULES ; GROUP-11
英文摘要Bimetallic clusters of AgCu-, AgCu2-, and Ag2Cu- are investigated by using photoelectron imaging and theoretical calculations. Their photoelectron spectra have been obtained at the wavelength of 355 nm and that of AgCu- is also acquired at 1064 nm. The ground state vertical detachment energies of these three clusters are measured to be 0.96 (1), 2.39 (5), and 2.41 (5) eV. The ground state adiabatic detachment energy of AgCu- is measured to be 0.93 (1) eV. Other spectroscopic constants of AgCu- including its frequency, bond length, and dissociation energy (relative to the products Ag- and Cu) are determined to be 191(15) cm(-1), 2.487(10) angstrom, and 1.39 eV according to its spectrum at 1064 nm. Only upper limits of the ground state adiabatic detachment energies of AgCu2- and Ag2Cu- are estimated by using their spectra at 355 nm. The structures and properties of AgCu-, AgCu2-, Ag2Cu-, and their neutral counterparts are also computed by using a strategy, where the structural optimizations are performed with the PW91PW91 method and the energy calculations are performed with the CCSD (T) method. The calculations are in better agreement with the experiments than most of the previous theoretical work.
语种英语
WOS记录号WOS:000310120800012
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被引频次:8[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/321008/143135
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Coll Mat Sci & Optoelect Technol, Grad Univ, Beijing 100049, Peoples R China
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Xie, Hua,Li, Xiaoyi,Zhao, Lijuan,et al. Photoelectron Imaging and Theoretical Calculations of Bimetallic Clusters: AgCu-, AgCu2-, and Ag2Cu-[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2012,116(42):10365-10370.
APA Xie, Hua.,Li, Xiaoyi.,Zhao, Lijuan.,Qin, Zhengbo.,Wu, Xia.,...&Xing, Xiaopeng.(2012).Photoelectron Imaging and Theoretical Calculations of Bimetallic Clusters: AgCu-, AgCu2-, and Ag2Cu-.JOURNAL OF PHYSICAL CHEMISTRY A,116(42),10365-10370.
MLA Xie, Hua,et al."Photoelectron Imaging and Theoretical Calculations of Bimetallic Clusters: AgCu-, AgCu2-, and Ag2Cu-".JOURNAL OF PHYSICAL CHEMISTRY A 116.42(2012):10365-10370.
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