Vibrational spectroscopic and DFT studies of the metal-nitride clusterfullerenes: cluster-cage interactions and molecular structures

Significant progress in the synthesis and isolation of trimetallic-nitride (TNT) clusterfullerenes has been achieved in the recent years, with a variety of M₃N (M=Sc, Y, Gd-Lu) being encapsulated in various C_2n (n=34-44) cages (see Ref.[1] for review and references therein). However, structural information for many of the new structures remains limited because of the low available amounts, which often appear insufficient for X-ray crystallographic or ¹³C NMR spectroscopic studies. IR and Raman spectroscopy, which require substantially smaller amounts of the material, have been extensively used in our group for characterization of new clusterfullerenes.[2] In this work we develop the general methodology allowing elucidation of molecular structures of new clusterfullerenes based on the vibrational spectroscopy and DFT computations.