IONIZATION PROPERTIES OF ENDOHEDRAL FULLERENES: EXPERIMENTAL AND COMPUTATIONAL APPROACHES

摘要

The electron exchange reactions involving fullerenes and endohedral metallofullerenes containing various lanthanide and Ⅲ group metal atoms, including the species from the trimetallic nitride family (M_3N@C_(80)) were studied by means of Knudsen Cell Mass Spectrometry - Ion-Molecular Equilibria method. We report the electron affinity values for some mono-, di-, and trimetallic nitride metallofullerenes. It was found that mono- and dimetallofullerenes are usually stronger electron acceptors than the corresponding hollow fullerenes despite the charge transfer to the carbon cage. On the contrary, the trimetallic nitride molecules reveal lower electron affinity than those of the hollow higher fullerenes. DFT calculations were employed in order to clarify the influence of the carbon cage isomerism and value of the charge transfer from the metal atoms to the carbon cage.