Discovery of a series of silicon-based ferrimagnets in CrMnSin (n = 4-20) clusters

Discovery of a series of silicon-based ferrimagnets in CrMnSin (n = 4-20) clusters

© 2023 Wiley Periodicals LLC.

Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 45(2024), 8 vom: 30. März, Seite 446-453
Auteur principal: Wang, Kai (Auteur)
Autres auteurs: Zhang, Ying, Wang, Chaoyong, Zhao, Jun, Liu, Le, Chen, Jiaye, Wang, Yarui
Format: Article en ligne
Langue:English
Publié: 2024
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article density functional theory global search magnetic properties multiple transition metals doped silicon clusters structural evolution
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520 |a Herein, the structural evolution, electronic and magnetic properties of silicon clusters with two different dopants, CrMnSin (n = 4-20) clusters were investigated at density functional theory (DFT) level. Small-sized CrMnSin (n = 4-9) clusters tend to adopt bipyramid-based geometries, while clusters with sizes n = 10 and 11 prefer to opening cage-like structures. For sizes n = 12 to 14, the half-encapsulated structures gradually transform into closed-cage CrSin structures, with the Mn atom exposed outside. Starting from size 15, both the Cr and Mn atoms are completely encapsulated by silicon atoms. Meanwhile, the Cr and Mn atoms in smaller-sized CrMnSin (n = 4-7) clusters tend to be separated, while they prefer to stay together for larger sizes. Cr atom always acts as electron donor, but not for Mn atom. From the average binding energies, one can conclude that it is easier to form larger size clusters. Smaller and larger sized CrMnSin (n = 4-9 and 19-20) clusters prefer to exhibit ferromagnetic Cr-Mn coupling, while sizes n = 10-18 always exhibit ferrimagnetic state. To our knowledge, the CrMnSin clusters is the first kind of neutral transition-metal doped semiconductor clusters that show ferrimagnetic state within a wide size range 
650 4 |a Journal Article 
650 4 |a density functional theory 
650 4 |a global search 
650 4 |a magnetic properties 
650 4 |a multiple transition metals doped silicon clusters 
650 4 |a structural evolution 
700 1 |a Zhang, Ying  |e verfasserin  |4 aut 
700 1 |a Wang, Chaoyong  |e verfasserin  |4 aut 
700 1 |a Zhao, Jun  |e verfasserin  |4 aut 
700 1 |a Liu, Le  |e verfasserin  |4 aut 
700 1 |a Chen, Jiaye  |e verfasserin  |4 aut 
700 1 |a Wang, Yarui  |e verfasserin  |4 aut 
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