卤素取代基对二氯-4,5-二氮芴-9-酮合钯(Ⅱ)的能带影响  

Energy band structure calculation on haloid substitute influence of derivatives of Dichlorido(4,5-diazafluoren-9-one-N,N)Palladium(Ⅱ)

作　　者：黄敏[1] 陈坚[1] 郭泽荣[1] 徐志广[1] 

机构地区：[1]华南师范大学化学与环境学院,广东广州510006

出　　处：《计算机与应用化学》2010年第6期844-848,共5页Computers and Applied Chemistry

基　　金：广东省自然科学基金(No.8451063101000731)资助项目

摘　　要：二氯-4,5-二氮芴-9-酮作为1,10-邻二氮杂菲的衍生物,能与Pd(Ⅱ)等金属离子形成配合物,研究表明,其具有丰富的二维或三维的空间结构特点,在共轭环间的π-π堆积下其有序的堆积结构可能产生具半导体性质,但对它及它的取代衍生物的导电性研究还未有相关报道。采用Materials Studio4.0软件中的CASTEP软件的LDA/CA-PZ法,计算二氯-4,5-二氮芴-9-酮合钯(Ⅱ)及其卤素取代衍生物的晶体优化构型、能带结构和态密度,结果表明,卤素原子较趋于取代分子γ位的氢原子。PddafoCl_2及其卤素取代衍生物晶体的禁带宽度在(1.1691～1.5221)eV间,显示该系列物质均具有半导体属性。引入卤素取代基显然降低了体系的禁带宽度,同时提高了态密度,增强导电性质。其中以碘原子α取代衍生物的禁带最窄,态密度最大。引入不同司的卤素取代基,配合物呈现不同的导电性,导电性的改变对于非线形光学材料及磁性材料方面等有很重要的研究意义,二氯-4,5-二氮芴-9-酮合钯(Ⅱ)及它的卤素取代衍生物将在不同的领域获得广泛的应用。Dichlorido（4,5-diazafluoren-9-one-N,N） as one of derivatives of 1,10-phenanthroline form complexes with Pd（Ⅱ）. PddafoCl2 has spatial structure of two-dimensional or three-dimensional,and with theπ-πstacking interaction accumulation the crystal structure may has semiconductor properties.Their electric property has few relevant reports.With LDA/CA-PZ of CASTEP method band structure and density of states of the haloid substituted derivatives of Dichlorido（4,5-diazafluoren-9-one-N,N） Palladium（Ⅱ） had been calculated after geometry optimization.According to the energy of the system,it is shown that haloid atoms tend to formγ-substitute complex.The band gap energy of PddafoCl2 and the haloid substitute derivatives is between 1.1691 eV and 1.5221 eV,and this suggests their semiconductivity.The haloid substituted derivatives of PddafoCl2 have significantly smaller band gap energy and larger density of states than that of PddafoCl2,which enhance semiconductivity.The maximum on band gap energy and density of states is obtained in the iodine atom substituted derivatives of PddafoCl2.The introduction of different haloid substituents,complexes show a different conductivity,the change of electrical conductivity for non-linear optical materials and magnetic materials are of very important research significance,dichlorido（4,5-diazafluoren-9-one-N,N）Palladium（Ⅱ）and its haloid substituted derivatives will be widely in different fields of applications.

关 键 词：二氯-4 5-二氮芴-9-酮合钯(Ⅱ) 卤素取代物 能带结构 态密度 

分 类 号：O641[理学—物理化学]