Eu@Sc20C60: Magnetic Volleyballene**Supported by the National Natural Science Foundation of China under Grant Nos 11274089, U1331116, 11304076 and 11547198, the Natural Science Foundation of Hebei Province under Grant No A2015205179, the Science Foundation of Hebei Education Award for Distinguished Young Scholars under Grant No YQ2013008, the Program for High-level Talents of Hebei Province under Grant No A201500118, and the National

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Recently, a stable hollow Sc20C60 cage with Th 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@Sc20C60 isomers, 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 4f-electron orbital states of the Eu atom, the two low-lying Eu@Sc20C60 isomers have net magnetic moments of 7μB. 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.