【摘要】 用EHMO/CO方法对过渡金属酞菁化合物的能带结构进行了研究.结果表明:不同金属原子的酞菁的能带结构不同.钛、钒、铬酞菁的能带结构与酞菁的能带结构相似,而锰、铁、钴、镍、铜酞菁的能带结构与酞菁的能带结构明显不同,金属酞菁化合物的带隙变窄;酞菁环中心的不同过渡金属离子,在不同K点的分子轨道对称性不同;不同金属原子的酞菁环的层间距不同,其导电性不同.层间距越小,带宽越大,导电性能越强.更多还原

【Abstract】 The energy band structures were studied with the method of EHMO/CO for transition metal phthalocyanines.The study results show that there differences on the energy band structures for different metal ion in phthalocyanines.The energy band structures appear similar between the phthalocyanine with the titanium,vanadium and chromium phthalocyanines.There are differences on energy band structures between phthalocyanine and the manganese,iron,cobalt,nickel and copper phthalocyanines.The band gap becomes small.There are differences on the symmetry of molecular orbital for different metal ions at different K points.The bandwidth is increased with the distance between the layers of phthalocyanine rings,which is in favor of conductivity.更多还原