| 过渡金属酞菁化合物的能带结构研究 |
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| 引用本文： | 赵宝中,牛效迪,郝向荣,李银艳,付强,陈亚光.过渡金属酞菁化合物的能带结构研究[J].东北师大学报(自然科学版),2004,36(3):66-69. |
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| 作者姓名： | 赵宝中 牛效迪 郝向荣 李银艳 付强 陈亚光 |
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| 作者单位： | 东北师范大学化学学院,吉林,长春,130024 |
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| 基金项目： | 国家自然科学基金，教育部科学技术研究项目 |
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| 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.
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| 关 键 词： | 过渡金属 酞菁 能带结构 |
| 文章编号： | 1000-1832(2004)03-0066-04 |
| 修稿时间： | 2004年3月20日 |
Study on the energy band structures of transition metal phthalocyanines |
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| ZHAO Bao-zhong,NIU Xiao-di,HAO Xiang-rong,LI Yin-yan,FU Qiang,CHEN Ya-guang.Study on the energy band structures of transition metal phthalocyanines[J].Journal of Northeast Normal University (Natural Science Edition),2004,36(3):66-69. |
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| Authors: | ZHAO Bao-zhong NIU Xiao-di HAO Xiang-rong LI Yin-yan FU Qiang CHEN Ya-guang |
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| 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. |
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| Keywords: | transition metal phthalocycnine energy band structure |
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