Structure, electronic properties, aromaticity and dynamics of M3N@C80 and M2C2@C82 (M=Sc, Y): A density functional study

Abstract

The ground state structures, electronic properties and aromaticity of metal nitride and carbide encapsulated endohedral fullerenes, viz., M3N@C80 and M2C2@C82 (M=Sc, Y) is investigated in detail under density functional theory. The effects of nitride and carbide encapsulation inside the fullerene cages are minutely analyzed through density based various quantum mechanical descriptors and nucleus independent chemical shift (NICS) calculations. To gain further insight into such encapsulation, we have also analyzed important frontier molecular orbitals (FMOs) for all the considered systems. Also, an extended Lagrangian molecular dynamics method, viz., atom-centered density matrix propagation (ADMP) is utilized to confirm the bent conformation of Y2C2 due to its encapsulation inside the C82 cage.