齐分子噻吩乙炔的几何结构特性On Geometric Structure Properties of Oligothienylenevinylenes
杨瑞萍,刘德胜
摘要(Abstract)：
采用半经验的Austin Model 1(AM1)方法,计算了齐分子Poly(Thienylene Vinylene)(PTV)的中性态和掺杂态的几何结构特性。与中性态相比,带电态下齐分子PTV的几何结构表现在C-C键键长发生显著的变化,单电荷掺杂导致极化子元激发;双电荷掺杂产生双极化子元激发,即使增加链长,仍在链中产生双极化子而不是两个分立的单极化子;掺杂4个电荷时,在齐分子PTV链中产生两个分立的双极化子。
关键词(KeyWords)： 齐分子噻吩乙炔;几何结构;掺杂态
基金项目(Foundation): 国家自然科学基金资助项目(10574082,10474056);; 山东省自然科学基金资助项目(Z2005A01)
作者(Author): 杨瑞萍,刘德胜
DOI: 10.16393/j.cnki.37-1436/z.2007.05.028
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