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Article

Making Sense of the Growth Behavior of Ultra-High Magnetic Gd2-Doped Silicon Clusters

by
Biao Xie
1,
Huai-Qian Wang
1,2,*,
Hui-Fang Li
2,
Jia-Ming Zhang
1,
Jin-Kun Zeng
1,
Xun-Jie Mei
2,
Yong-Hang Zhang
1,
Hao Zheng
1 and
Lan-Xin Qin
2
1
College of Information Science and Engineering, Huaqiao University, Xiamen 361021, China
2
College of Engineering, Huaqiao University, Quanzhou 362021, China
*
Author to whom correspondence should be addressed.
Molecules 2023, 28(13), 5071; https://doi.org/10.3390/molecules28135071
Submission received: 1 June 2023 / Revised: 24 June 2023 / Accepted: 26 June 2023 / Published: 28 June 2023
(This article belongs to the Section Computational and Theoretical Chemistry)
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Abstract

The growth behavior, stability, electronic and magnetic properties of the Gd2Sin− (n = 3–12) clusters are reported, which are investigated using density functional theory calculations combined with the Saunders ‘Kick’ and the Artificial Bee Colony algorithm. The lowest-lying structures of Gd2Sin− (n = 3–12) are all exohedral structures with two Gd atoms face-capping the Sin frameworks. Results show that the pentagonal bipyramid (PB) shape is the basic framework for the nascent growth process of the present clusters, and forming the PB structure begins with n = 5. The Gd2Si5− is the potential magic cluster due to significantly higher average binding energies and second order difference energies, which can also be further verified by localized orbital locator and adaptive natural density partitioning methods. Moreover, the localized f-electron can be observed by natural atomic orbital analysis, implying that these electrons are not affected by the pure silicon atoms and scarcely participate in bonding. Hence, the implantation of these elements into a silicon substrate could present a potential alternative strategy for designing and synthesizing rare earth magnetic silicon-based materials.
Keywords: density functional theory; electronic property; photoelectron spectroscopy; cluster; structural evolution density functional theory; electronic property; photoelectron spectroscopy; cluster; structural evolution

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MDPI and ACS Style

Xie, B.; Wang, H.-Q.; Li, H.-F.; Zhang, J.-M.; Zeng, J.-K.; Mei, X.-J.; Zhang, Y.-H.; Zheng, H.; Qin, L.-X. Making Sense of the Growth Behavior of Ultra-High Magnetic Gd2-Doped Silicon Clusters. Molecules 2023, 28, 5071. https://doi.org/10.3390/molecules28135071

AMA Style

Xie B, Wang H-Q, Li H-F, Zhang J-M, Zeng J-K, Mei X-J, Zhang Y-H, Zheng H, Qin L-X. Making Sense of the Growth Behavior of Ultra-High Magnetic Gd2-Doped Silicon Clusters. Molecules. 2023; 28(13):5071. https://doi.org/10.3390/molecules28135071

Chicago/Turabian Style

Xie, Biao, Huai-Qian Wang, Hui-Fang Li, Jia-Ming Zhang, Jin-Kun Zeng, Xun-Jie Mei, Yong-Hang Zhang, Hao Zheng, and Lan-Xin Qin. 2023. "Making Sense of the Growth Behavior of Ultra-High Magnetic Gd2-Doped Silicon Clusters" Molecules 28, no. 13: 5071. https://doi.org/10.3390/molecules28135071

APA Style

Xie, B., Wang, H.-Q., Li, H.-F., Zhang, J.-M., Zeng, J.-K., Mei, X.-J., Zhang, Y.-H., Zheng, H., & Qin, L.-X. (2023). Making Sense of the Growth Behavior of Ultra-High Magnetic Gd2-Doped Silicon Clusters. Molecules, 28(13), 5071. https://doi.org/10.3390/molecules28135071

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