DFT Calculations of Structure and IR Spectra of M@C60 and M2@C60 Endofullerenes (M=Sc and Y)

The endohedral metallofullerenes with a rare-earth metal encapsulated into the carbon cage are nanoparticles with potentially wide applications. We present the results of our quantum-chemical modelling of Sc@C60, Y@C60 and Sc2@C60, Y2@C60 endofullerenes and calculate their structures and vibrational spectra. Our calculations show that the encapsulation of an additional metal atom inside the carbon cage significantly changes the vibrational spectrum of endofullerene. The most significant changes in the far-IR (below 600 cm—1) spectra are due to the metal–carbon cage vibration modes.