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题名: Photoelectron Imaging and Theoretical Calculations of Bimetallic Clusters: AgCu-, AgCu2-, and Ag2Cu-
作者: Xie, Hua1;  Li, Xiaoyi2;  Zhao, Lijuan2;  Qin, Zhengbo1;  Wu, Xia1;  Tang, Zichao1;  Xing, Xiaopeng2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2012-10-25
DOI: 10.1021/jp307478x
卷: 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
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.
关键词[WOS]: IB METALS CU ;  ANIONS ;  SPECTROSCOPY ;  AU ;  IONS ;  TRIMERS ;  DIMERS ;  REACTIVITY ;  MOLECULES ;  GROUP-11
语种: 英语
WOS记录号: WOS:000310120800012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143135
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 Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Coll Mat Sci & Optoelect Technol, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
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.
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