Mass Spectrometry and Theoretical Investigation of VNn+ (n=8, 9, and 10) Clusters

doi:10.1021/acs.jpca.7b12152

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	Mass Spectrometry and Theoretical Investigation of VNn+ (n=8, 9, and 10) Clusters
	Ding, Kewei 1,2; Xu, Hongguang 3; Yang, Yang 4; Li, Taoqi 2; Chen, Zhaoqiang 4; Ge, Zhongxue 1,2; Zhu, Weiliang 4; Zheng, Weijun 3
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2018-05-24
卷号	122 期号:20 页码:4687-4695
ISSN号	1089-5639
DOI	10.1021/acs.jpca.7b12152
英文摘要	VN(n)(+)clusters were generated by laser ablation and analyzed by mass spectrometry. The results showed that VN8+, VN9+, and VN10+ clusters were formed, and the mass peak of VN8+ is dominant in the spectrum. The VN8+ cluster was further investigated by a photodissociation experiment with 266 nm photons. Density functional theory calculations were conducted at the M06-2X/6-311+G(d,p) level to search for stable structures of VNn+ (n = 8, 9, and 10) and their neutral counterparts. The theoretical calculations revealed that the most stable structure of VN8+ is in the form of V(N-2)(4)(+) with D-4h symmetry. The binding energy from the calculation is in good agreement with that obtained from the photodissociation experiments. The global minimum structures of VN8, VN9+/0, and VN10+/0 contain a similar substructure of the N-4 ring and exhibit energy properties. The most stable structure of VN9+ is in the form of (eta(2)-N-4)V+N(N-2)(2) with C-1 symmetry, while that of VN10+ is in the form of (eta(4)-N-4)V+(N-2)(3) with C-5 symmetry. For neutral VN8, VN9, and VN10, (eta(4)-N-4)V(N-2)(2), (eta(4)-N-4)V(N-3)(N-2), and (eta(4)-N-4)V(N-2)(3) are their ground-state structures, with decomposition into one V atom, and corresponding quantities of N-2 can release energies of about 50.20, 96.28, and 57.76 kcal/mol, respectively.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000433403700001
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/42677]
专题	中国科学院化学研究所
通讯作者	Ge, Zhongxue; Zhu, Weiliang; Zheng, Weijun
作者单位	1.State Key Lab Fluorine & Nitrogen Chem, Xian 710065, Shaanxi, Peoples R China 2.Xian Modern Chem Res Inst, Xian 710065, Shaanxi, Peoples R China 3.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 4.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Ding, Kewei,Xu, Hongguang,Yang, Yang,et al. Mass Spectrometry and Theoretical Investigation of VNn+ (n=8, 9, and 10) Clusters[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(20):4687-4695.
APA	Ding, Kewei.,Xu, Hongguang.,Yang, Yang.,Li, Taoqi.,Chen, Zhaoqiang.,...&Zheng, Weijun.(2018).Mass Spectrometry and Theoretical Investigation of VNn+ (n=8, 9, and 10) Clusters.JOURNAL OF PHYSICAL CHEMISTRY A,122(20),4687-4695.
MLA	Ding, Kewei,et al."Mass Spectrometry and Theoretical Investigation of VNn+ (n=8, 9, and 10) Clusters".JOURNAL OF PHYSICAL CHEMISTRY A 122.20(2018):4687-4695.