Metallic nitride azafullerenes: A novel class of fullerenes with interesting electronic properties

Abstract

Following a recent report of the successful facile synthesis of one metallic nitride azafullerene (MNAF), a quantum chemical investigation was reported here on a series of MNAFs: LanSc3−nN@C79N, (n=0, 1, 2, 3), in which La and Sc represent the largest and smallest transition metals that can form stable endohedral metallofullerenes. Their steric effects have similar trends compared to the corresponding metallic nitride fullerenes (MNFs) as LanSc3−nN@C80. However, molecular orbital studies suggest for the first time that MNAFs have excellent electronic properties compared to MNFs and other azafullerenes including C59N, which was recently used in building n-type electronic devices.