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

Ding, Kewei; Tao-qi, LI; Xu, Hong‐Guang; Li, Yisu; Ge, Zhongxue; Zhu, Weiliang; Zheng, Wei‐Jun

doi:10.1016/j.cplett.2020.137310

Cited by 7 publications

(4 citation statements)

References 33 publications

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“…Moreover, the diverse properties exhibited by metal-doped nitrogen clusters of varying sizes have stimulated scientists to systematically explore the size-dependent properties of these clusters. In recent years, there has been a surge of in-depth studies focusing on the alkali metal heteroazide clusters, specifically LiN n + and Li 2 N n + , [27][28][29] as well as potassium heteroazide clusters (KN n + ), 30 and sodium heteroazide clusters (NaN n + ). 29 Substantial advancements and notable progress have been achieved.…”

Section: Introductionmentioning

confidence: 99%

Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies

Jiang,

Fu,

Chen

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies

Jiang,

Fu,

Chen

et al. 2024

Phys. Chem. Chem. Phys.

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“…One common way for generating clusters is to bombard of substrates with laser pulses, electrons and so on [14][15][16][17][18][19][20], which have also been employed to produce nitrogen clusters [21][22][23][24][25][26][27][28][29][30][31][32]. For example, the nitrogen discharges have been used to generate the linear centrosymmetric ground state of the N 4…”

Section: Introductionmentioning

confidence: 99%

“…The cyclo-N − 5 anion was successfully produced by laser desorption ionization of solid p-dimethylaminophenylpentazole in 2003 [26]. A series of metal doped nitrogen clusters were generated through laser ablation and analyzed by mass spectrometry [27][28][29][30][31][32].…”

Section: Introductionmentioning

confidence: 99%

Polynitrogen clusters interaction with water: experimental and theoretical perspectives

Ding

Wang

Zhou

et al. 2023

J. Phys. D: Appl. Phys.

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Polynitrogen clusters are of great interest as potential high-energy-density materials (HEDMs). However, it is still a challenge to effectively manufacture pure nitrogen clusters. Here, we present a method to produce all-nitrogen clusters ranging in size from 3 to 10 using a self-developed apparatus consisting of a laser vaporization cluster source and a mass spectrometer. The results indicate that the mass peak of the N4+ cluster is dominant, and the cooling of the cluster source with liquid nitrogen effectively enhanced the intensities of larger nitrogen clusters. The trace amounts of water in the carrier gas affects the relative signal intensities of nitrogen clusters, suggesting that water molecules can affect their stabilities. The geometrical structures of the Nn+/0 (n=3-10) clusters are determined by CALYPSO cluster structural search method and density functional theory calculations. A series of promising polynitrogen clusters, such as Z-shaped N4+/0 clusters and bicyclic N8+/0 clusters, are identified. The molecular dynamics simulations indicate the decomposition energy barrier of (N4-H2O)+ cluster is lower than that of N4+cluster by 2.3 kcal mol-1, while the decomposition energy barrier of (N8-H2O)+ cluster is higher than that of N8+ cluster by 1.4 kcal mol-1. These findings provide useful information for the generation and stabilization of polynitrogen clusters, which are valuable for the design and synthesis of HEDMs.

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“…Additionally, in the case of a positive answer to this question, to what degree do the molecular and electronic structure parameters of such compounds, as well as their thermodynamic characteristics, depend on the nature of the M atom? There is no information in the literature about such compounds, although a number of publications were devoted to two-element chemical substances containing atoms of s -, p - or d -elements and nitrogen atoms (in particular, [ 11 , 12 ] and articles by [ 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 ] in the last 5 years). It should be noted that almost every one of these works mentioned the possible use of such compounds as potential high-energy materials.…”

Section: Introductionmentioning

confidence: 99%

Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3d-Element Atoms: Quantum Chemical Modeling

Михайлов

Чачков

2022

IJMS

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Using various versions of density functional theory (DFT), DFT M06/TZVP, DFT B3PW91/TZVP, DFT OPBE/TZVP, and, partially, the MP2 method, the possibility of the existence of 3d-element (M) compounds with nitrogen having unusual M: nitrogen ratio 1:12, unknown for these elements at the present, was shown. Structural parameter data were presented. It was shown that all MN4 groupings have tetragonal-pyramidal structure. It was noted that the bond lengths formed by nitrogen atoms and an M atom were equal to each other only in the case of M = Ti, V, Cr and Co, whereas for other Ms, they were slightly different; moreover, the bond angles formed by nitrogen atoms and an M atom were equal to 90.0°, or practically did not differ from this value. Thermodynamic parameters, NBO analysis data and HOMO/LUMO images for this compound were also presented. Good agreement between the calculated data obtained using the above three quantum chemical methods was also noted.

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

Cited by 7 publications

References 33 publications

Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies

Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies

Polynitrogen clusters interaction with water: experimental and theoretical perspectives

Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3d-Element Atoms: Quantum Chemical Modeling

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