Band structure studies on polymeric fullerenes

The three-dimensional EHMO crystal orbital program has been used to study both quasi-one-dimensional neutral polymers (C-60)(n) and orthorhombic doped polymers (KC60)(n) and (RbC60)(n). Our calculated results show that metallic conducting phases are formed in (KC60)(n) and (RbC60)(n). The characteristics of the crystal orbitals near the Fermi level for all doped polymeric fullerenes are completely carbon like. These dopant K and Rb atoms are thoroughly ionized and the C-60 molecules form stable negative charge states with one additional electron in each C60 molecule. (C) 1999 Elsevier Science B.V. All rights reserved.