CALCULATIONS OF THE ELECTRONIC-STRUCTURE OF DOPED BUCKMINSTERFULLERENE

Molecular cluster calculations within the local density approximation have been performed in a study of the electronic structure of the C60 molecule - ''Buckminsterfullerene'' doped with different atoms as K, C a, Sc and Al-Cl. Doping with K shows how the valence 4s electron is ea sily transferred to the t1u LUMO state of the bare C60 molecule. Use o f Ca and Sc as dopant element seems to give a somewhat stronger hybrid ization between the 4s, 3d wavefunctions with the carbon 2p levels of the C60 molecule. Doping with the 3p elements show the existence of n- and p-type doped C60, where a partly occupied level occurs in the ban d gap similar to the donor or acceptor levels in traditionally doped s emiconductors.