一维C_(36)聚合物的C_(36)分子间的电-声相互作用

在用半经验自洽场晶体轨道方法计算能带结构的基础上，并在平均场近似和形变势理论框架下，研究了四种一维线性 C36聚合物模型的 C36分子间电 声耦合常数及其对超导相变和金属 绝缘体相变的影响 .计算结果表明，一维线性 C36聚合物的 C36分子间电 声耦合常数极小，对超导相变和金属 绝缘体相变的影响可以完全忽略 .

Intermolecular Electron-phonon Coupling in One-dimensional C_(36) Polymers

Based on the calculated band structures of four one dimensional C36 model 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 cell, the intermolecular electron phonon couplings of the polymers are estimated by means of the mean field approximation and the deformation potential theory. The influences of the couplings on the superconductivity and metal insulator phase transition temperatures are also investigated. It is found that the intermolecular 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 magnitude less than that of a 1D C60 polymer (=0.054). These very small values of coupling constants lead to extremely low superconducting phase transition and metal insulator transition temperatures, which indicate that the intermolecular couplings in 1D C36 polymers have no significant influence on these phase transitions.