Electronic Structure of Doped Trans-Polyacetylene  

作　　者：Ren Da-zhi 1,2, Zhuang Wei 2, Wang Jun 2 1. Wuhan University Journals Press,Wuhan 430072,Hubei,China 2. School of Physics and Technology, Wuhan University, Wuhan 430072,Hubei,China 

出　　处：《Wuhan University Journal of Natural Sciences》2002年第1期51-53,共3页武汉大学学报（自然科学英文版）

基　　金：Supported by the National Natural Science F oundation of China( No.198340 70)

摘　　要：The behavior of electronic structures of doped trans-polyacetylene is revealed by a simple method. (C24H26)+n is used to simulate p-type doped trans-polyacetylene at various doping concentrations. The electronic structure is calculated, by CNDO/2 method. These calculations show that at low doping level, the decrease of electronic energy compensates the increase of elastic energy, thus the bond alternation exists, and the charge carriers are solitons. When doping level is high, the increase of elastic energy is larger than the decrease, of electronic energy, the bond alternation disappears, solitons no longer exist, and polyacetylene is in a metalic state.The behavior of electronic structures of doped trans-polyacetylene is revealed by a simple method. (C24H26)+n is used to simulate p-type doped trans-polyacetylene at various doping concentrations. The electronic structure is calculated, by CNDO/2 method. These calculations show that at low doping level, the decrease of electronic energy compensates the increase of elastic energy, thus the bond alternation exists, and the charge carriers are solitons. When doping level is high, the increase of elastic energy is larger than the decrease, of electronic energy, the bond alternation disappears, solitons no longer exist, and polyacetylene is in a metalic state.

关 键 词：TRANS POLYACETYLENE CNDO/2 electronic structure DOPED 

分 类 号：O482[理学—固体物理]