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

► First theoretical evidence of spatial spin-charge separation in a neutral Sc@C50. ► Sudden and sharp fall of electron correlation contribution in Sc@C50. ► Sc leaves the charge of its 3d electron to C50 keeping the spin density over its own. ► The spin dynamics in Sc@C50, has been verified through CPMD at 300 K.