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