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Energy Band and Conductivity of(PyH)[Ni(dmit)2]2
Lei Hong*,Xu Wen,Fang Qi
Author NameAffiliationE-mail
Lei Hong* School of Information Science and EngineeringShandong UniversityJi'nan 250100 leihong99@sdu.edu.cn 
Xu Wen School of Chemistry and Chemical EngineeringShandong UniversityJi'nan 250100  
Fang Qi School of Chemistry and Chemical EngineeringShandong UniversityJi'nan 250100  
Abstract:
As theoretical approach for synthesized molecular conductor(PyH)[Ni(dmit)2]2,two-dimensional energy bands have been calculated by using EHMO tight binding method. Intermolecular HOMO-HOMO overlap integrals of various[Ni (dmit)2]-0.5 ?[Ni(dmit)2]-0.5 pairs in the two-dimensional conductive network have also been calculated. The calculated energy gap 0.17 eV is in accord with the measured conducting activation energy 0.15 eV,indicating that(PyH)[Ni(dmit)2]2 is a semiconductor with the narrow energy gap. Based on energy band calculation,the structure-properties correlations have been discussed. Among various structural factors,the uniformity and the compactibility of the array of the[Ni(dmit)2]-0.5 play a crucial part in influencing the conductivity of the(PyH)[Ni(dmit)2]2 crystal.
Key words:  Molecular conductor,Energy band,Conductivity
FundProject:
配合物型分子导体(PyH)[Ni(dmit)2]2的能带结构及其导电性
雷虹*,许文,方奇
摘要:
采用EHMO 紧束缚方法计算了配合物型分子导体(PyH)[Ni(dmit)2]2二维阴离子导电层中相邻两[Ni(dmit)2]-0.5的HOMO 轨道的重叠积分,并进行了二维能带计算. 计算结果与其单晶变温电导率测试结果一致,表明该配合物型分子导体为窄能隙半导体. 在能带计算基础上讨论了该类分子导体导电性与结构的关系. 分子导体的晶体结构对其能带结构和导电性能影响极大,分子柱的均匀化( 包括沿分子轴方向的错动尽可能小和面间距均一)以及小的导电组元分子面间距是有利于增加分子导体的导电性的结构因素.
关键词:  分子导体  能带结构  导电性
DOI:10.1088/1674-0068/17/1/33-37
分类号: