Geometric and electronic structures of non-IPR metallofullerene La@C72

The geometric and electronic structures of non-IPR metallofullerenes La@C72 were studied using density functional theory. The geometric optimization show that among four possible configurations for La@C72, the most favorable endohedral position is off-center site along the C2 axis in α plane pointing to the 5, 5 bond, the fusion of two pentagons. The calculations of electronic properties show that the spin densities are distributed onto all the carbons of C72. And La ion has little distribution to molecular orbitals.