Electronic structures of endohedral N@C60, O@C60 and F@C60

Discrete-variational local density functional calculations on endohedral N@C-60, O@C-60 and F@C-60 are performed. In contrast to level lowering upon endohedral metal atom doping, all the C-60-derived levels are very slightly elevated (< 0.2 eV) upon endohedral non-metallic atom doping (remain nearly unchanged for N doping). The encapsulated non-metallic atoms ape not covalently bound to the cage and, in accord with the experiments, they nearly keep atomic electronic configuration. Both electron-donating and electron-accepting ability of the cage are enhanced upon endohedral non-metallic atom doping such as endohedral metal atom doping. (C) 1999 Elsevier Science B.V. All rights reserved.