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

doi:10.1063/1.5050836

	Photoelectron velocity map imaging spectroscopic and theoretical study of heteronuclear vanadium-nickel carbonyl anions VNi(CO)(n)(-) (n=2-6)
	Fan, Hongjun 1; Xie, Hua 1; Yuan, Qinqin 1,2; Zhang, Jumei 1,2; Zou, Jinghan 1,2; Jiang, Ling 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2018-10-14
卷号	149 期号:14 页码:6
ISSN号	0021-9606
DOI	10.1063/1.5050836
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.
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关键词	INFRARED PHOTODISSOCIATION SPECTROSCOPY ; DENSITY-FUNCTIONAL CALCULATIONS ; SEQUENTIAL BOND-ENERGIES ; GAS-PHASE ; CLUSTER CATIONS ; CO DISSOCIATION ; SPECTRA ; ATOMS ; MONOXIDE ; X=1-4
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000447149500022
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
内容类型	期刊论文
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.