Structural evolution of LiNn+ (n=2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations

doi:10.1039/c9ra00439d

	Structural evolution of LiNn+ (n=2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations
	Zhu, Weiliang 3; Ge, Zhongxue 1,2; Ding, Kewei 1,2; Li, Yisu 3; Xu, Hongguang 4; Chen, Zhaoqiang 3; Ma, Yiding 2; Li, Taoqi 2; Zheng, Weijun 4
刊名	RSC ADVANCES
	2019
卷号	9 期号:12 页码:6762-6769
ISSN号	2046-2069
DOI	10.1039/c9ra00439d
通讯作者	Ge, Zhongxue(gzx204@sina.com.cn) ; Zhu, Weiliang(wlzhu@mail.shcnc.ac.cn) ; Zheng, Weijun(zhengwj@iccas.ac.cn)
英文摘要	Mixed nitrogen-lithium cluster cations LiNn+ were generated by laser vaporization and analyzed by time-of-flight mass spectrometry. It is found that LiN8+ has the highest ion abundance among the LiNn+ ions in the mass spectrum. Density functional calculations were conducted to search for the stable structures of the Li-N clusters. The theoretical results show that the most stable isomers of LiNn+ clusters are in the form of Li+(N-2)(n/2), and the order of their calculated binding energies is consistent with that of Li-N-2 bond lengths. The most stable structures of LiNn+ evolve from one-dimensional linear type (C-v, n = 2; D-h, n = 4), to two-dimensional branch type (D-3h, n = 6), then to three-dimensional tetrahedral (T-d, n = 8) and square pyramid (C-4v, n = 10) types. Further natural bond orbital analyses show that electrons are transferred from the lone pair on N of every N-2 unit to the empty orbitals of lithium atom in LiN2-8+, while in LiN10+, electrons are transferred from the bonding orbital of the Li-N bonds to the antibonding orbital of the other Li-N bonds. In both cases, the N-2 units become dipoles and strongly interact with Li+. The average second-order perturbation stabilization energy for LiN8+ is the highest among the observed LiNn+ clusters. For neutral LiN2-8 clusters, the most stable isomers were also formed by a Li atom and n/2 number of N-2 units, while that of LiN10 is in the form of Li+(N-2)(3)((1)-N-4).
资助项目	National Natural Science Foundation of China[21103202] ; National Natural Science Foundation of China[21273246]
WOS关键词	NONCOVALENT INTERACTIONS ; IR SPECTROSCOPY ; BINARY AZIDES ; COORDINATION ; STABILITY ; COMPLEXES ; NITROGEN ; LIGAND ; ION ; N-4
WOS研究方向	Chemistry
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000461567800039
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/165904]
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	Zhu, Weiliang; Ge, Zhongxue; 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, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 4.Chinese Acad Sci, BNLMS, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Weiliang,Ge, Zhongxue,Ding, Kewei,et al. Structural evolution of LiNn+ (n=2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations[J]. RSC ADVANCES,2019,9(12):6762-6769.
APA	Zhu, Weiliang.,Ge, Zhongxue.,Ding, Kewei.,Li, Yisu.,Xu, Hongguang.,...&Zheng, Weijun.(2019).Structural evolution of LiNn+ (n=2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations.RSC ADVANCES,9(12),6762-6769.
MLA	Zhu, Weiliang,et al."Structural evolution of LiNn+ (n=2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations".RSC ADVANCES 9.12(2019):6762-6769.