Open Access
RSC Advances, volume 9, issue 12, pages 6762-6769
Structural evolution of LiNn+ (n = 2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations
Zhongxue Ge
1, 2
,
Kewei Ding
1, 2
,
Yongfang Li
3
,
Hong-Guang Xu
4
,
Zhaoqiang Chen
3
,
Yi-Ding Ma
2
,
Taoqi Li
2
,
Weiliang Zhu
3
,
1
State Key laboratory of Fluorine & Nitrogen Chemicals, Xi'an 710065, China
|
2
Xi'an Modern Chemistry research Institute, Xi'an 710065, China
|
Publication type: Journal Article
Publication date: 2019-02-26
Journal:
RSC Advances
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 3.9
ISSN: 20462069, 20462069
General Chemistry
General Chemical Engineering
Abstract
Mixed nitrogen-lithium cluster cations LiN n+ 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 LiN n+ 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 LiN n+ clusters are in the form of Li+(N2) n/2, and the order of their calculated binding energies is consistent with that of Li-N2 bond lengths. The most stable structures of LiN n+ evolve from one-dimensional linear type (C∞v, n = 2; D∞h, n = 4), to two-dimensional branch type (D3h, n = 6), then to three-dimensional tetrahedral (Td, n = 8) and square pyramid (C4v, n = 10) types. Further natural bond orbital analyses show that electrons are transferred from the lone pair on Nα of every N2 unit to the empty orbitals of lithium atom in LiN2-8+, while in LiN10+, electrons are transferred from the bonding orbital of the Li-Nα bonds to the antibonding orbital of the other Li-Nα bonds. In both cases, the N2 units become dipoles and strongly interact with Li+. The average second-order perturbation stabilization energy for LiN8+ is the highest among the observed LiN n+ clusters. For neutral LiN2-8 clusters, the most stable isomers were also formed by a Li atom and n/2 number of N2 units, while that of LiN10 is in the form of Li+(N2)3(η1-N4).
Top-30
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1 publication, 14.29%
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Citations by publishers
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1
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Elsevier
2 publications, 28.57%
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2 publications, 28.57%
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1 publication, 14.29%
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Springer Nature
1 publication, 14.29%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 14.29%
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- We do not take into account publications without a DOI.
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- Statistics recalculated weekly.
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Ge Z. et al. Structural evolution of LiNn+ (n = 2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations // RSC Advances. 2019. Vol. 9. No. 12. pp. 6762-6769.
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Ge Z., Ding K., Li Y., Xu H., Chen Z., Ma Y., Li T., Zhu W., Zheng W. Structural evolution of LiNn+ (n = 2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations // RSC Advances. 2019. Vol. 9. No. 12. pp. 6762-6769.
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TY - JOUR
DO - 10.1039/c9ra00439d
UR - https://doi.org/10.1039/c9ra00439d
TI - Structural evolution of LiNn+ (n = 2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations
T2 - RSC Advances
AU - Ge, Zhongxue
AU - Ding, Kewei
AU - Ma, Yi-Ding
AU - Li, Taoqi
AU - Zheng, Weijun
AU - Li, Yongfang
AU - Xu, Hong-Guang
AU - Chen, Zhaoqiang
AU - Zhu, Weiliang
PY - 2019
DA - 2019/02/26 00:00:00
PB - Royal Society of Chemistry (RSC)
SP - 6762-6769
IS - 12
VL - 9
SN - 2046-2069
SN - 2046-2069
ER -
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@article{2019_Ge,
author = {Zhongxue Ge and Kewei Ding and Yi-Ding Ma and Taoqi Li and Weijun Zheng and Yongfang Li and Hong-Guang Xu and Zhaoqiang Chen and Weiliang Zhu},
title = {Structural evolution of LiNn+ (n = 2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations},
journal = {RSC Advances},
year = {2019},
volume = {9},
publisher = {Royal Society of Chemistry (RSC)},
month = {feb},
url = {https://doi.org/10.1039/c9ra00439d},
number = {12},
pages = {6762--6769},
doi = {10.1039/c9ra00439d}
}
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Ge, Zhongxue, et al. “Structural evolution of LiNn+ (n = 2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations.” RSC Advances, vol. 9, no. 12, Feb. 2019, pp. 6762-6769. https://doi.org/10.1039/c9ra00439d.
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