分子导体(PyH)[M(dmit)_2]_2(M=Pd,Ni)的晶体结构与能带结构  

Crystal and energy band structure of (PyH)[M(dmit)_2]_2 (M=Pd, Ni)

作　　者：雷虹[1] 李洪津[1] 许文[2] 

机构地区：[1]山东大学信息科学与工程学院,山东济南250100 [2]山东大学晶体材料国家重点实验室,山东济南250100

出　　处：《山东大学学报（理学版）》2005年第2期84-87,共4页Journal of Shandong University(Natural Science)

基　　金：国家自然科学基金资助项目 (2 0 172 0 3 4)

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.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.

关 键 词：分子导体 晶体结构 能带结构 

分 类 号：O471.5[理学—半导体物理] TN304.5[理学—物理]