含氮杂环并苯类高聚物结构与能带规律的从头算和半经验量子化学研究

Ab initio and Semiempirical Quantum Chemistry Study on the Structures and Energy Band Ragularity of Polyacene-like Heterocyclic Polymer Containing Nitrogen Atoms

采用从头算ＨＦ和半经验量子化学方法，对含氮杂环并苯类高聚物体系进行几何结构优化．比较不同方法下它们的电子性质的差异，揭示聚并苯、聚并吡啶、聚并吡嗪的能带分布特征和规律．为深入研究导电、发光等功能材料及能带匹配器件的分子设计提供依据．

By means of ab initio HF and semi-empirical quantum chemistry methods, the structures of polyacene-like heterocyclic polymers containing nitrogen atoms were optimized. The differences of electronic properties obtained by different methods were compared. The ragularities and characteristics of energy bands of polyacene, polypyridinopyridine and polypyrazinopyrazine were investigated for providing the basis for further molecular design of conducting and luminescent functional materials and devices.