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Making Sense of the Growth Behavior of Ultra-High Magnetic Gd2-Doped Silicon Clusters.
Xie, Biao; Wang, Huai-Qian; Li, Hui-Fang; Zhang, Jia-Ming; Zeng, Jin-Kun; Mei, Xun-Jie; Zhang, Yong-Hang; Zheng, Hao; Qin, Lan-Xin.
Afiliación
  • Xie B; College of Information Science and Engineering, Huaqiao University, Xiamen 361021, China.
  • Wang HQ; College of Information Science and Engineering, Huaqiao University, Xiamen 361021, China.
  • Li HF; College of Engineering, Huaqiao University, Quanzhou 362021, China.
  • Zhang JM; College of Engineering, Huaqiao University, Quanzhou 362021, China.
  • Zeng JK; College of Information Science and Engineering, Huaqiao University, Xiamen 361021, China.
  • Mei XJ; College of Information Science and Engineering, Huaqiao University, Xiamen 361021, China.
  • Zhang YH; College of Engineering, Huaqiao University, Quanzhou 362021, China.
  • Zheng H; College of Information Science and Engineering, Huaqiao University, Xiamen 361021, China.
  • Qin LX; College of Information Science and Engineering, Huaqiao University, Xiamen 361021, China.
Molecules ; 28(13)2023 Jun 28.
Article en En | MEDLINE | ID: mdl-37446733
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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Silicio / Algoritmos Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2023 Tipo del documento: Article País de afiliación: China Pais de publicación: Suiza

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Silicio / Algoritmos Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2023 Tipo del documento: Article País de afiliación: China Pais de publicación: Suiza