关键词: 氟化物, 掺杂, 磷化合物, 锑化合物, 导电性, 聚乙炔, 砷化合物, 休克尔分子轨道, ⅤA族化合物

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 MF6-doped PA's, the MF6 is confirmed to be the effective conducting dopant of PA. Further, based on the analyzing the energy band parameters of PF6, AsF6 and SbF6-doped PA, the determine conductivities order of the doped PAs, which is AsF6 > SbF6 ~ PF6, is well explained. At last, the conductivity order is yet explained by using the electronegativities and atomic radius of the elements P, As, Sb.

Key words: FLUORIDE, DOPE, PHOSPHORUS COMPOUNDS, ANTIMONY COMPOUNDS, ELECTRICAL CONDUCTIVITY, POLYACETYLENE, ARSENIC COMPOUNDS, HUCKEL MOLECULAR ORBITAL