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利用环间和环内Bloch函数建立了一组新的原子轨道基函数.首次设计了适用于一维具有旋转对称性的大环分子的能带程序.计算了酞菁、四氮卟吩、四苯并卟啉,四苯基卟啉的能带结构,较好地解释了卟啉类化合物导电性能不如酞菁类的事实.还计算了酞菁铜和酞菁锰的能带结构,讨论了酞菁与酞菁简化模型的能带结构以及晶体轨道的差异.
A new set of atomic orbital basis functions is established by using the Bloch function in the ring and in the ring. For the first time, a new bandgap program suitable for one-dimensional macrocyclic molecules with rotational symmetry is designed. Phthalocyanines, Benzoporphyrin and tetraphenylporphyrin, and explain the fact that the conductivity of porphyrin-based compounds is inferior to that of phthalocyanines. The band structures of copper phthalocyanine and manganese phthalocyanine are also discussed. Band Structure and Crystal Orbit Differences between Phthalocyanines and Phthalocyanines in a Simplified Model.