Mass spectrometry detection of LiN12+ cluster and theoretical investigation of its structures and stability

doi:10.1016/j.cplett.2020.137310

	Mass spectrometry detection of LiN12+ cluster and theoretical investigation of its structures and stability
	Ding, Kewei 1,2; Li, Taoqi 2; Xu, Hongguang 3; Li, Yisu 4; Ge, Zhongxue 1,2; Zhu, Weiliang 4; Zheng, Weijun 3
刊名	CHEMICAL PHYSICS LETTERS
	2020-05-16
卷号	747 页码:5
关键词	Nitrogen cluster LiN12+ Mass spectrometry Structure
ISSN号	0009-2614
DOI	10.1016/j.cplett.2020.137310
通讯作者	Ge, Zhongxue(gzx204@sina.com) ; Zhu, Weiliang(wlzhu@mail.shcnc.ac.cn) ; Zheng, Weijun(zhengwj@iccas.ac.cn)
英文摘要	Nitrogen-rich lithium cluster cation LiN12+ was generated by laser ablation at specific experimental conditions and analyzed by mass spectrometry. Density functional theory calculations were conducted at the M06-2X/6311+G(d,p) level to search for stable structures of LiN12+ and its neutral counterpart. The results showed that the most stable structure of LiN12+ is in the form of Li(N2) 6+ with Oh symmetry, while that of LiN12 is in the form of Li(N2)4(.1-N4) with C2v symmetry. Natural bond orbital analyses revealed that the stability of LiN12+ is mainly due to the ion-induced dipole interactions between the Li+ ion and N2 molecules.
资助项目	Beijing Municipal Science and Technology Commission[Z191100007219009] ; National Natural Science Foundation of China[21103202] ; National Natural Science Foundation of China[21273246]
WOS关键词	IR SPECTROSCOPY ; METAL ; COORDINATION ; COMPLEXES ; MOLECULES ; CHEMISTRY ; ELEMENTS ; SERIES ; N-2 ; N6
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000528934200030
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/280534]
专题	中国科学院上海药物研究所
通讯作者	Ge, Zhongxue; Zhu, Weiliang; Zheng, Weijun
作者单位	1.State Key Lab Fluorine & Nitrogen Chem, Xian 710065, Peoples R China 2.Xian Modern Chem Res Inst, Xian 710065, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, BNLMS, Beijing 100190, Peoples R China 4.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Ding, Kewei,Li, Taoqi,Xu, Hongguang,et al. Mass spectrometry detection of LiN12+ cluster and theoretical investigation of its structures and stability[J]. CHEMICAL PHYSICS LETTERS,2020,747:5.
APA	Ding, Kewei.,Li, Taoqi.,Xu, Hongguang.,Li, Yisu.,Ge, Zhongxue.,...&Zheng, Weijun.(2020).Mass spectrometry detection of LiN12+ cluster and theoretical investigation of its structures and stability.CHEMICAL PHYSICS LETTERS,747,5.
MLA	Ding, Kewei,et al."Mass spectrometry detection of LiN12+ cluster and theoretical investigation of its structures and stability".CHEMICAL PHYSICS LETTERS 747(2020):5.