We present the first theoretical evidence of the unusual separation of spin and charge degrees of freedom of electron in a neutral endohedral metallofullerene, Sc@C-50. To demystify its origin, we have performed computation at the level of ROMP2 in combination with Car-Parrinello molecular dynamics at 300 K on a series of Sc@C-n. Our inspection reveals that a sharp fall of electron correlation in Sc@C-50 makes the system so sensitive that, to avoid additional Pauli repulsion, Sc leaves the charge component of the solitary 3d electron to C-50 keeping the spin density over its own.
2013. Vol. 557, 71-75 p.