The energy band structure and the conducting property of the MF~5 (M=P,As,Sb)-doped polyacetylene

Abstract

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

CLC Number:

O631.2

Cite this article

HUANG ZONGHAO;WANG RONGSHUN;CHEN LANHUI. The energy band structure and the conducting property of the MF~5 (M=P,As,Sb)-doped polyacetylene[J]. Acta Chimica Sinica, 1994, 52(2): 122-126.

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MF~5(M=P,As,Sb)掺杂聚乙炔的能带结构和导电性能