Eu@Sc₂₀C₆₀:Magnetic Volleyballene

【摘要】 Recently,a stable hollow Sc₂₀C₆₀ cage with T_h point group symmetry has been proposed,due to its volleyballlike shape called volleyballene.Here the structural and electronic properties for Sc₂₀C₆₀ cage with a europium atom are further studied based on density functional theory.The results give two stable low-lying Eu@Sc₂₀C₆₀isomers,called cage-a and cage-b,respectively,which still retain the cage-like shape of Sc₂₀C₆₀ volleyballene.After a Eu atom is encaged into the Sc₂₀C₆₀ volleyballene,the HOMO-LUMO gaps decrease from 1.47 eV of the Sc₂₀C₆₀ 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@Sc₂₀C₆₀ isomers have net magnetic moments of 7μ_B.This study further provides the possible applications for the Sc₂₀C₆₀ volleyballene,and enriches the species of magnetic cage-like molecules,which provides more information for magnetic storage and magnetic control.更多还原

【Abstract】 Recently,a stable hollow Sc₂₀C₆₀ cage with T_h point group symmetry has been proposed,due to its volleyballlike shape called volleyballene.Here the structural and electronic properties for Sc₂₀C₆₀ cage with a europium atom are further studied based on density functional theory.The results give two stable low-lying Eu@Sc₂₀C₆₀isomers,called cage-a and cage-b,respectively,which still retain the cage-like shape of Sc₂₀C₆₀ volleyballene.After a Eu atom is encaged into the Sc₂₀C₆₀ volleyballene,the HOMO-LUMO gaps decrease from 1.47 eV of the Sc₂₀C₆₀ 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@Sc₂₀C₆₀ isomers have net magnetic moments of 7μ_B.This study further provides the possible applications for the Sc₂₀C₆₀ volleyballene,and enriches the species of magnetic cage-like molecules,which provides more information for magnetic storage and magnetic control.更多还原