| 分子导体(PyH)[M(dmit)2]2(M=Pd,Ni)的晶体结构与能带结构 |
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| 引用本文： | 雷虹,李洪津,许文.分子导体(PyH)[M(dmit)2]2(M=Pd,Ni)的晶体结构与能带结构[J].山东大学学报(理学版),2005,40(2):84-87. |
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| 作者姓名： | 雷虹 李洪津 许文 |
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| 作者单位： | 山东大学,信息科学与工程学院,山东,济南,250100;山东大学,晶体材料国家重点实验室,山东,济南,250100 |
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| 基金项目： | 国家自然科学基金资助项目(20172034) |
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| 摘 要： | 在配合物型分子导体(PyH)Pd(dmit)2]2和(PyH)Ni(dmit)2]2中，阴离子导电组元M(dmit)2]^0．5-(M=Pd，Ni)的面对面堆积和肩并肩排列形成二维层状结构．采用推广休克尔紧束缚方法计算了二维导电层中相邻两阴离子的HOMO轨道的重叠积分，并进行了二维能带计算．计算结果表明它们是窄能隙半导体。与晶样的变温电导测试的结果一致.
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| 关 键 词： | 分子导体 晶体结构 能带结构 |
| 文章编号： | 1671-9352(2005)02-0084-04 |
| 修稿时间： | 2004年7月28日 |
Crystal and energy band structure of (PyH)[M(dmit)2]2 (M=Pd, Ni) |
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| LEI Hong,LI Hong-jin,XU Wen.Crystal and energy band structure of (PyH)[M(dmit)2]2 (M=Pd, Ni)[J].Journal of Shandong University,2005,40(2):84-87. |
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| Authors: | LEI Hong LI Hong-jin XU Wen |
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| Institution: | LEI Hong1,LI Hong-jin 1 & XU Wen2 |
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| Abstract: | The molecular conductors (PyH)Pd(dmit)_2]_2 and (PyH)Ni(dmit)_2]_2 is characterized by two-dimensional layered structure consisting of anionic M(dmit)_2] 0.5- building block. By using EHTB method, intermolecular HOMO...HOMO overlap integrals of various Pd(dmit)_2] 0.5-...Pd(dmit)_2] 0.5- pairs or Ni(dmit)_2] 0.5-...Ni(dmit)_2] 0.5- pairs and two-dimensional energy bands have been calculated. The calculating results indicate that (PyH)Pd(dmit)_2]_2 and (PyH)Ni(dmit)_2]_2 are both semiconductors with a narrow energy gap, which is in accordance with the measured electrical conductivities. The relationships between electrical conductivity and structure have also been discussed. |
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| Keywords: | molecular conductor crystal structure energy band structure |
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