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Recently,a stable hollow Sc_(20)C_(60) cage with T_h point group symmetry has been proposed,due to its volleyballlike shape called volleyballene.Here the structural and electronic properties for Sc_(20)C_(60) cage with a europium atom are further studied based on density functional theory.The results give two stable low-lying Eu@Sc_(20)C_(60)isomers,called cage-a and cage-b,respectively,which still retain the cage-like shape of Sc_(20)C_(60) volleyballene.After a Eu atom is encaged into the Sc_(20)C_(60) volleyballene,the HOMO-LUMO gaps decrease from 1.47 eV of the Sc_(20)C_(60) cage to 0.46 eV of cage-a and 0.21 eV of cage-b.Due to the half-filled 4 f-electron orbital states of the Eu atom,the two low-lying Eu@Sc_(20)C_(60) isomers have net magnetic moments of 7μ_B.This study further provides the possible applications for the Sc_(20)C_(60) volleyballene,and enriches the species of magnetic cage-like molecules,which provides more information for magnetic storage and magnetic control.
Recently, a stable hollow Sc_ (20) C_ (60) cage with T_h point group group symmetry has been proposed due to its volleyballlike shape called volleyballene.Here the structural and electronic properties for Sc_ (20) C_ (60) cage with a europium atom are further studied based on density functional theory. The results give two stable low-lying Eu @ Sc_ (20) C_ (60) isomers, called cage-a and cage-b, respectively, which still retain the cage-like shape of The Sc_ (20) C_ (60) volleyballene. After a Eu atom is encaged into the Sc_ (20) C_ (60) volleyballene, the HOMO_LUMO gaps decrease from 1.47 eV of the Sc_ (20) C_60 cage to 0.46 eV of cage-a and 0.21 eV of cage-b. Due to the half-filled 4 f-electron orbital states of the Eu atom, the two low-lying Eu @ Sc_ (20) C_ of 7μ_B. this study further provides for possible applications for the Sc_ (20) C_ (60) volleyballene, and enriches the species of magnetic cage-like molecules, which provide more information for magnetic storage and magnetic control.