DICP OpenIR
Structural evolution of LiNn+ (n=2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations
Ge, Zhongxue1,2; Ding, Kewei1,2; Li, Yisu3; Xu, Hongguang4; Chen, Zhaoqiang3; Ma, Yiding2; Li, Taoqi2; Zhu, Weiliang3; Zheng, Weijun4
Corresponding AuthorGe, Zhongxue(gzx204@sina.com.cn) ; Zhu, Weiliang(wlzhu@mail.shcnc.ac.cn) ; Zheng, Weijun(zhengwj@iccas.ac.cn)
Source PublicationRSC ADVANCES
2019
ISSN2046-2069
DOI10.1039/c9ra00439d
Volume9Issue:12Pages:6762-6769
Funding ProjectNational Natural Science Foundation of China[21103202] ; National Natural Science Foundation of China[21273246]
Funding OrganizationNational 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
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordNONCOVALENT INTERACTIONS ; IR SPECTROSCOPY ; BINARY AZIDES ; COORDINATION ; STABILITY ; COMPLEXES ; NITROGEN ; LIGAND ; ION ; N-4
AbstractMixed 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).
Language英语
Funding OrganizationNational 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
WOS IDWOS:000461567800039
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/165905
Collection中国科学院大连化学物理研究所
Corresponding AuthorGe, Zhongxue; Zhu, Weiliang; Zheng, Weijun
Affiliation1.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
Recommended Citation
GB/T 7714
Ge, Zhongxue,Ding, Kewei,Li, Yisu,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 Ge, Zhongxue.,Ding, Kewei.,Li, Yisu.,Xu, Hongguang.,Chen, Zhaoqiang.,...&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 Ge, Zhongxue,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.
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