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Photoelectron velocity map imaging spectroscopic and theoretical study of heteronuclear vanadium-nickel carbonyl anions VNi(CO)(n)(-) (n=2-6)

文献类型：期刊论文

作者Fan, Hongjun1; Xie, Hua1; Yuan, Qinqin1,2; Zhang, Jumei1,2; Zou, Jinghan1,2; Jiang, Ling1
刊名JOURNAL OF CHEMICAL PHYSICS
出版日期2018-10-14
卷号149期号:14页码:6
ISSN号0021-9606
DOI10.1063/1.5050836
通讯作者Jiang, Ling(ljiang@dicp.ac.cn) ; Xie, Hua(xiehua@dicp.ac.cn)
英文摘要Mass-selected heteronuclear vanadium-nickel carbonyl anions VNi(CO)(n) (n = 2-6) were investigated by photoelectron velocity-map imaging spectroscopy and quantum chemical calculations to obtain their chemical bonding and intrinsic electronic structure in the gas phase. The calculated energies (adiabatic detachment energies)/vertical detachment energies (VDEs) match well with experimental values: 1.30/1.49, 1.66/1.95, 2.22/2.48, 2.70/2.89, and 2.95/3.15 eV. The VDE value of VNi(CO)(n) increases with an increase of cluster size, implying that the negative electron is stabilized upon the bonding of CO molecules. VNi(CO)(2)(-) consists of one bridging carbonyl and one terminal carbonyl, whose feature is different from MNi(CO)(2)(-) (M = Sc, Y, La, and Ce) with the involvement of one side-on-bonded carbonyl and one terminal CO carbonyl. The building block composed of three bridging carbonyls is favored for VNi(CO)(3)(-), the structure of which persists up to n = 6. The additional CO ligands are preferentially coordinated in the terminal mode to the Ni atom at n = 4 and then to the V atom at n = 5 and 6. The results obtained in this work would provide a molecular-level understanding about chemisorbed CO molecules on alloy surfaces/interfaces, which is important to understand CO molecule activation processes. Published by AIP Publishing.
WOS关键词INFRARED PHOTODISSOCIATION SPECTROSCOPY ; DENSITY-FUNCTIONAL CALCULATIONS ; SEQUENTIAL BOND-ENERGIES ; GAS-PHASE ; CLUSTER CATIONS ; CO DISSOCIATION ; SPECTRA ; ATOMS ; MONOXIDE ; X=1-4
资助项目National Natural Science Foundation of China[21327901] ; National Natural Science Foundation of China[21503222] ; National Natural Science Foundation of China[21673231] ; National Natural Science Foundation of China[21688102] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDB17000000]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000447149500022
出版者AMER INST PHYSICS
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences
源URL[http://cas-ir.dicp.ac.cn/handle/321008/166808]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Xie, Hua; Jiang, Ling
作者单位1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, 457 Zhongshan Rd, Dalian 116023, Peoples R China
2.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714		 Fan, Hongjun,Xie, Hua,Yuan, Qinqin,et al. Photoelectron velocity map imaging spectroscopic and theoretical study of heteronuclear vanadium-nickel carbonyl anions VNi(CO)(n)(-) (n=2-6)[J]. JOURNAL OF CHEMICAL PHYSICS,2018,149(14):6.
APA Fan, Hongjun,Xie, Hua,Yuan, Qinqin,Zhang, Jumei,Zou, Jinghan,&Jiang, Ling.(2018).Photoelectron velocity map imaging spectroscopic and theoretical study of heteronuclear vanadium-nickel carbonyl anions VNi(CO)(n)(-) (n=2-6).JOURNAL OF CHEMICAL PHYSICS,149(14),6.
MLA Fan, Hongjun,et al."Photoelectron velocity map imaging spectroscopic and theoretical study of heteronuclear vanadium-nickel carbonyl anions VNi(CO)(n)(-) (n=2-6)".JOURNAL OF CHEMICAL PHYSICS 149.14(2018):6.

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来源：大连化学物理研究所

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