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Vibrationally Resolved Photoelectron Imaging of Cu2H- and AgCuH- and Theoretical Calculations
Xie, Hua1; Li, Xiaoyi2; Zhao, Lijuan2; Liu, Zhiling1; Qin, Zhengbo1; Wu, Xia1; Tang, Zichao1; Xing, Xiaopeng2
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2013-02-28
DOI10.1021/jp310809k
Volume117Issue:8Pages:1706-1711
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordSILVER CLUSTER HYDRIDES ; COINAGE METAL-HYDRIDES ; GAS-PHASE SYNTHESIS ; GOLD CLUSTERS ; ELECTRONIC-PROPERTIES ; HYDROGEN BINDING ; INFRARED-SPECTRA ; BASIS-SETS ; SPECTROSCOPY ; AU
AbstractVibrationally resolved photoelectron spectra have been obtained for Cu2H- and AgCuH- using photoelectron imaging at 355 nm. Two transition bands X and A are observed for each spectrum. The X bands in both spectra show the vibration progressions of the Cu-H stretching mode and the broad peaks of these progressions indicate significant structural changes from Cu2H- and AgCuH- to their neutral ground states. The A bands in the spectra of Cu2H- and CuAgH- show stretching progressions of Cu-Cu and Ag-Cu, respectively. The contours of these two progressions are pretty narrow, indicating relatively small structural changes from Cu2H- and AgCuH- to their neutral excited states. Calculations based on density functional theory indicate that the ground states of Cu2H- and AgCuH- and the first excited states of their neutrals are linear, whereas their neutral ground states are bent. The photoelectron detachment energies and vibrational frequencies from these calculations are in good agreement with the experimental observations. Especially, the theoretical predication of linear structures for the anions and the neutral excited states are supported by the spectral features of A bands, in which the bending modes are inactive. Comparisons among the vertical detachment energies of Cu2H-, AgCuH-, and their analogs help to elucidate electronic characteristics of coinage metal elements and hydrogen in small clusters.
Language英语
WOS IDWOS:000315707800004
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137608
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Univ Chinese Acad Sci, Coll Mat Sci & Optoelect Technol, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Xie, Hua,Li, Xiaoyi,Zhao, Lijuan,et al. Vibrationally Resolved Photoelectron Imaging of Cu2H- and AgCuH- and Theoretical Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(8):1706-1711.
APA Xie, Hua.,Li, Xiaoyi.,Zhao, Lijuan.,Liu, Zhiling.,Qin, Zhengbo.,...&Xing, Xiaopeng.(2013).Vibrationally Resolved Photoelectron Imaging of Cu2H- and AgCuH- and Theoretical Calculations.JOURNAL OF PHYSICAL CHEMISTRY A,117(8),1706-1711.
MLA Xie, Hua,et al."Vibrationally Resolved Photoelectron Imaging of Cu2H- and AgCuH- and Theoretical Calculations".JOURNAL OF PHYSICAL CHEMISTRY A 117.8(2013):1706-1711.
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