THE ENERGY-BAND STRUCTURE AND THE CONDUCT ING PROPERTY OF THE MF5 (M=P, AS, SB)-DOPED POLYACETYLENE

In this paper, the EHMO/CO method is used to calculate the energy band structures of the high-level MF5(M = P, As, Sb)-doped Polyacetylene ( PA). After comparing the energy band parameters of MF5-doped PA with M F6-doped PA's, the MF6 is confirmed to be the effective conducting dop ant of PA. Further, based on the analyzing the energy band parameters of PF6, AsF6 and SbF6-doped PA, the determinted conductivities order o f the doped PAs, which is AsF6>SbF6 approximately PF6, is well explain ed. At last, the conductivity order is yet explained by using the elec tronegativities and atomic radius of the elements P, As, Sb.