摘要
依据密度泛函(DFT)理论,利用PW 91方法,对聚酰亚胺二、三和四聚体进行模拟,研究其几何结构和电子结构.模拟结果表明,聚酰亚胺二、三和四聚体中间片断的键长、键角基本一致,采用低聚物中间片断结构,可以表征整个高分子聚合物结构,随着聚合度N的增加,总能量降低,能隙减小.
According to DFT theory, the electronic structures of polyimide ( N =2,3,4) are simulated by using PW1 method. The geometry structure and electronic structure of polyimide molecules are studied. The results show that the middle structures of polyimide (N = 2,3,4) are consistent, it is proved that using middle structure of low polymer to describe the structure of high polymer is feasible, and with N increasing, total energy descends and the energy gap diminishes.
出处
《哈尔滨理工大学学报》
CAS
2006年第2期50-52,56,共4页
Journal of Harbin University of Science and Technology
基金
国家自然科学基金资助项目(50137010)