Geometric and electronic structures of new endohedral fullerenes: Eu@C(72)
The geometric and electronic structures of rare earth metallofullerenes Eu@C(72) were investigated using density functional theory (DFT) within a generalized gradient approximation (GGA). The geometric optimization revealed that the most favorable endohedral site for Eu is off-center along the C(2) axis on the sigma(v) plane pointing to the (5, 5) bond at the fusion of two pentagons. Calculations for electronic structures show that two 6s electrons in Eu transfer to the lowest-unoccupied-molecular orbitals of C(72) while 4f electrons remain in Eu.
eu@c(72) metallofullerenes density functional theory