Spatial spin-charge separation in neutral endohedral metallofullerene: A combined restricted open-shell MP2 and Car–Parrinello molecular dynamics study

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@C50. 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@Cn. Our inspection reveals that a sharp fall of electron correlation in Sc@C50 makes the system so sensitive that, to avoid additional Pauli repulsion, Sc leaves the charge component of the solitary 3d electron to C50 keeping the spin density over its own.