Abstract：Recently, a stable hollow Sc$_{20}$C$_{60}$ cage with $T_{h}$ point group symmetry has been proposed, due to its volleyball-like 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 7$\mu _{\rm B}$. 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.
Zhai H J, Zhao Y F, Li W L, Chen Q, Bai H, Hu H S, Piazza Z A, Tian W J, Lu H G, Wu Y B, Mu Y W, Wei G F, Liu Z P, Li J, Li S D and Wang L S 2014 Nat. Chem.6 727
2016, Vol. 33 
