Journal of Physical Chemistry A, volume 122, issue 20, pages 4687-4695
Mass Spectrometry and Theoretical Investigation of VNn+ (n = 8, 9, and 10) Clusters
Kewei Ding
1, 2
,
Hong-Guang Xu
3
,
Yang Yang
4
,
Taoqi Li
2
,
Zhaoqiang Chen
4
,
Zhongxue Ge
1, 2
,
Weiliang Zhu
4
,
1
State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi’an 710065, China
|
2
Xi’an modern Chemistry Research Institute, Xi’an 710065, China
|
3
Publication type: Journal Article
Publication date: 2018-05-01
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
VN n+ clusters were generated by laser ablation and analyzed by mass spectrometry. The results showed that VN8+, VN9+, and VN10+ clusters were formed, and the mass peak of VN8+ is dominant in the spectrum. The VN8+ cluster was further investigated by a photodissociation experiment with 266 nm photons. Density functional theory calculations were conducted at the M06-2X/6-311+G(d,p) level to search for stable structures of VN n+ ( n = 8, 9, and 10) and their neutral counterparts. The theoretical calculations revealed that the most stable structure of VN8+ is in the form of V(N2)4+ with D 4h symmetry. The binding energy from the calculation is in good agreement with that obtained from the photodissociation experiments. The global minimum structures of VN8, VN9+/0, and VN10+/0 contain a similar substructure of the N4 ring and exhibit energy properties. The most stable structure of VN9+ is in the form of (η2-N4)V+N(N2)2 with C1 symmetry, while that of VN10+ is in the form of (η4-N4)V+(N2)3 with C s symmetry. For neutral VN8, VN9, and VN10, (η4-N4)V(N2)2, (η4-N4)V(N3)(N2), and (η4-N4)V(N2)3 are their ground-state structures, with decomposition into one V atom, and corresponding quantities of N2 can release energies of about 50.20, 96.28, and 57.76 kcal/mol, respectively.
Top-30
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- We do not take into account publications without a DOI.
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Ding K. et al. Mass Spectrometry and Theoretical Investigation of VNn+ (n = 8, 9, and 10) Clusters // Journal of Physical Chemistry A. 2018. Vol. 122. No. 20. pp. 4687-4695.
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Ding K., Xu H., Yang Y., Li T., Chen Z., Ge Z., Zhu W., Zheng W. Mass Spectrometry and Theoretical Investigation of VNn+ (n = 8, 9, and 10) Clusters // Journal of Physical Chemistry A. 2018. Vol. 122. No. 20. pp. 4687-4695.
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TY - JOUR
DO - 10.1021/acs.jpca.7b12152
UR - https://doi.org/10.1021/acs.jpca.7b12152
TI - Mass Spectrometry and Theoretical Investigation of VNn+ (n = 8, 9, and 10) Clusters
T2 - Journal of Physical Chemistry A
AU - Li, Taoqi
AU - Ge, Zhongxue
AU - Ding, Kewei
AU - Zhu, Weiliang
AU - Zheng, Weijun
AU - Xu, Hong-Guang
AU - Yang, Yang
AU - Chen, Zhaoqiang
PY - 2018
DA - 2018/05/01 00:00:00
PB - American Chemical Society (ACS)
SP - 4687-4695
IS - 20
VL - 122
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2018_Ding,
author = {Taoqi Li and Zhongxue Ge and Kewei Ding and Weiliang Zhu and Weijun Zheng and Hong-Guang Xu and Yang Yang and Zhaoqiang Chen},
title = {Mass Spectrometry and Theoretical Investigation of VNn+ (n = 8, 9, and 10) Clusters},
journal = {Journal of Physical Chemistry A},
year = {2018},
volume = {122},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021/acs.jpca.7b12152},
number = {20},
pages = {4687--4695},
doi = {10.1021/acs.jpca.7b12152}
}
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Ding, Kewei, et al. “Mass Spectrometry and Theoretical Investigation of VNn+ (n = 8, 9, and 10) Clusters.” Journal of Physical Chemistry A, vol. 122, no. 20, May. 2018, pp. 4687-4695. https://doi.org/10.1021/acs.jpca.7b12152.