Energetics and Electronic Properties of a Neutral Diuranium Molecule Encapsulated in C90 Fullerene

Scientists have found that the size of the cavity of endohedral metallofullerenes (EMFs) can influence the properties of the inner molecule. In this work, the neutral diuranium molecule was encapsulated into the C90 fullerene. The neutral U-U dissociation potential energy surfaces of different electronic states confined in the C90 fullerene were scanned and the quintuple and the septuplet of these states were found to be low-lying. In the fullerene cage, the U2 molecule easily disintegrates along the axis of the fullerene, and then is chemically adsorbed on the both ends of the fullerene. The charge distribution and the molecular orbit properties of the complex were also uncovered.