Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (03): 196-200.doi: 10.3866/PKU.WHXB20010302

• ARTICLE • Previous Articles     Next Articles

Intermolecular Electron-phonon Coupling in One-dimensional C36 Polymers

Chen Yuan-Mei;Huang Yuan-He;Liu Ruo-Zhuang   

  1. Department of Chemistry, Beijing Normal University, Beijing 100875
  • Received:2000-08-17 Revised:2000-10-10 Published:2001-03-15
  • Contact: Huang Yuan-He

Abstract: Based on the calculated band structures of four onedimensional C36 m odel polymers by the semiempirical selfconsistent field crystal orbital method , and provided by a half filled band model with doping of an electron per unit c ell, the intermolecular electronphonon couplings of the polymers a estimated b y means of the meanfield approximation and the deformation potential theory. T he influences of the couplings on the superconductivity and metalinsulator pha se transition temperatures are also investigated. It is found that the intermole cular electronphonon couplings of all the model polymers studied here are very small,having the values of ≈10-5~10-4, being two or three orders of magnitu de less than that of a 1D C60 polymer (=0.054). These very small values of coupl ing constants lead to extremely low superconducting phase transition and metal insulator transition temperatures, which indicate that the intermolecular coupli ngs in 1D C36 polymers have no significant influence on these phase transitions.

Key words: One-dimensional C36 polymers, Electron-phonon coupling,  Supercond ucting, Metal- insulator transition, Quantum chemistry calculation