Abstract
Geometries and stabilities of neutral plane or quasi-planar structures \({{{\text{B}}}_{{10-n}}}{\text{A}}{{{\text{l}}}_{n}}\) (n = 0, 1, 2) clusters are investigated with ab initio method in the present contribution. We find that Al atoms prefer to substitute peripheral position of B10. The stabilities of clusters decrease in the following sequence n = 0, 1, 2, indicating that substitution effect of Al atom reduces the stability of B10. In addition, the interactions between \({{{\text{B}}}_{{10-n}}}{\text{A}}{{{\text{l}}}_{n}}\) (n = 0, 1, 2) clusters and lithium ion increase with the increasing number of Al atoms, in sharp contrast with the change of stabilities. The present work indicates that endowed with a π-surface, the neutral plane or quasi-planar \({{{\text{B}}}_{{10-n}}}{\text{A}}{{{\text{l}}}_{n}}\) (n = 0, 1, 2) is a type of promising cluster to applicate in the design of new neutral cation receptors, detectors and lithium-ion batteries.
Similar content being viewed by others
REFERENCES
M. A. Legare, C. Pranckevicius, and H. Braunschweig, Chem. Rev. 119, 8231 (2019).
Y. L. Zhang, J. H. Yang, H. Xiang, and X. G. Gong, J. Phys. Chem. Lett. 12, 576 (2021).
X. C. Shao, X. Qu, S. Y. Liu, et al., RSC Adv. 9, 2870 (2019).
K. Yang and Q. L. Song, Acc. Chem. Res. 54, 2298 (2021).
W. An, S. Bulusu, Y. Gao, and X. C. Zeng, J. Chem. Phys. 124, 154310 (2006).
M. Boyukata and Z. B. Guvenc, J. Alloys. Compd. 509, 4214 (2011).
Q. S. Li and H. W. Jin, J. Phys. Chem. A 106, 7042 (2002).
T. R. Galeev, Q. Chen, J.-C. Guo, et al., Phys. Chem. Chem. Phys. 13, 11575 (2011).
H. J. Zhang, Y. F. Li, J. H. Hou, et al., Nano Lett. 16, 6124 (2016).
B. Feng, J. Zhang, Q. Zhong, et al., Nat. Chem. 8, 563 (2016).
P. Shao, L. P. Ding, C. Lu, et al., RSC Adv. 5, 87855 (2015).
S. Pan, J. Barroso, S. Jalife, et al., Acc. Chem. Res. 52, 2732 (2019).
X. Y. Chen and Y. Tian, Energy Fuels 35, 3572 (2021).
J. P. Pender, G. Jha, D. H. Youn, et al., ACS Nano 14, 1243 (2020).
S. K. Jung, I. Hwang, D. Chang, et al., Chem. Rev. 120, 6684 (2020).
Y. Zhao, J. Yang, J. Ma, et al., ACS Sustain. Chem. Eng. 9, 8635 (2021).
W. Kukulka, K. Kierzek, N. Stankiewicz, et al., Langmuir 35, 12613 (2019).
A. A. Darwish, M. M. Fadlallah, A. Badawi, and A. A. Maarouf, Appl. Surf. Sci. 377, 9 (2016).
Y. Yamini, and M. Moradi, Sens. Actuators B 197, 274 (2014).
Y. Y. Zhao, M. Y. Zhang, S. H. Xu, and C. C. Sun, Chem. Phys. Lett. 432, 566 (2006).
S. Jin, W. Sun, B. Chen, et al., J. Phys. Chem. A 125, 4126 (2021).
H.-J. Zhai, C.-Q. Miao, S.-D. Li, and L.-S. Wang, J. Phys. Chem. A 114, 12155 (2010).
L. Zhang, Q. He, S. Huang, et al., Inorg. Chem. Commun. 96, 159 (2018).
M. Kamal Kandezi, M. Shadman Lakmehsari, and C. F. Matta, J. Mol. Liq. 302, 112574 (2020).
E. D. Glendening, A. E. Reed, J. E. Carpenter, and F. Weinhold, NBO Version 3.1.
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, et al., Gaussian 09 (Gaussian, Inc., Wallingford, CT, USA, 2009).
R. L. Woodin and J. L. Beauchamp, J. Am. Chem. Soc. 100, 501 (1978).
ACKNOWLEDGMENTS
This study was supported by the Scientific and Technologial Innovation Programs of Higher Education Institutions in Shanxi (STIP, 2020L0088), the Applied Basic Research Program of Shanxi province (201901D211062) and the National Natural Science Foundation of China (52004170).
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
The authors declare that they have no conflicts of interest.
Rights and permissions
About this article
Cite this article
Du, S., Zhang, H., Kuai, P. et al. Ab Initio Study on Interactions between \({{{\text{B}}}_{{10-n}}}{\text{A}}{{{\text{l}}}_{n}}\) (n = 0, 1, 2) Clusters and Lithium Ion. Russ. J. Phys. Chem. 96, 1022–1027 (2022). https://doi.org/10.1134/S0036024422050272
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0036024422050272