DFT Calculations of Structure and IR Spectra of Gd2@C82 Endofullerenes

Dimetallofullerenes are obtained in synthesis in parallel to monometallofullerenes, but they are less studied because their yields are considerably lower. In this work, DFT modeling of Gd2@C82 endohedral metallofullerene (EMF) has been performed. A total of 32 isomers of Gd2@C82 have been established, the most stable of which form the C2v(9)-C82 structure. The similarity of the infrared (IR) spectra of the ground and excited states of C2v(9)-C82 is here established.