有机-无机杂化配位聚合物{[C12H28N2][(Pb3I8) (DMF)2]•2DMF}n的晶体及电子结构

合成了一种新颖有机-无机杂化配位聚合物{[C₁₂H₂₈N₂] [(Pb₃I₈)(DMF)₂]•2DMF}_n, 并进行了红外、紫外、热重表征, 采用X射线衍射方法确定了晶体结构. 结构解析表明, 整个分子由阳离子(双质子化的N,N'-二丁基哌嗪)及聚阴离子链([(Pb₃I₈)(DMF)₂]_n^2-)组成, 它们之间由静电作用结合在一起形成一维链状配位聚合物. 依据晶体结构数据, 采用Gaussian03程序对产物进行量子化学计算.     

有机-无机杂化配位聚合物{[C_(12)H_(28)N_2][(Pb_3I_8)(DMF)_2]·2DMF}_n的晶体及电子结构

合成了一种新颖有机-无机杂化配位聚合物{[C12H28N2][(Pb3I8)(DMF)2]·2DMF}n,并进行了红外、紫外、热重表征,采用X射线衍射方法确定了晶体结构.结构解析表明,整个分子由阳离子(双质子化的N,N'-二丁基哌嗪)及聚阴离子链([(Pb3I8)(DMF)2]n2- )组成,它们之间由静电作用结合在一起形成一维链状配位聚合物.依据晶体结构数据,采用-Gaussian03程序对产物进行量子化学计算.     

Density Functional Theory Study on the Optical Properties of Mn-doped GaN

The absorption and emission spectra of the wurtzite Mn-doped GaN were calculated with cluster models.The predicted lattice parameters become slightly larger than those of undoped cluster.The average bond length of Mn-N is longer than that of Ga-N.Spin density shows that one Mn atom in these clusters has four single electrons with the same direction of the spin polarity.The new energy level with light Mn-doping appears at 1.37 eV above the valance band.The absorption spectra of Mn-doped GaN cover the visible light region.The calculated emission spectra show that the green luminescence of GaN material in experiment did not result from Mn dopant.With the increase of Mn doping,the emission intensity of yellow or blue band increases to different extent and the band-to-band emission band shows red shift from peak at 3.34 to 3.24 eV.     

新颖有机/无机杂化配位聚合物[(DBU-H)(PbI3)]n的合成、晶体结构和量子化学研究

The coordination polymer [（DBU-H）（PbI3）]n（DBU=catena-（1,8-diazabicyclo[5,4,0]-undec-7-ene） was synthesized by self-assembly reaction of DBU and PbI2 at room temperature with pH=6.0 and structurally characterized by means of X-ray single crystal diffraction. It crystallizes in monoclinic system with space group P21/c and crystal parameters a = 1.1940（2） nm, b = 1.7409（4） nm, c = 0.81347（16） nm, β= 100.32（3）°, chemical formula C9H17N213Pb and Mr=741.15, V= 1.6635（6） nm^3, Z=4, Dc=2.959 g/cm^3, F（000）= 1304,μ（Mo Kα）= 15.687 mm^-1, the final R=0.0389 and wR=0.0635 for 2279 observed reflections with 1〉2σ（I）. Structure analysis shows that the inorganic anion chain consists of distorted PbI6 octahedra, which shares the same faces with adjacent PbI6 units to form one-dimensional infinite chains along the c-axis. Anion chains are surrounded by protonated （DBU-H）^＋ cations. Anion chains and cations are in combination with each other by static attracting forces in the crystal to form so-called organic-inorganic hybrid structure. According to the crystal structure data, quantum chemical calculation with DFT at B3LYP level was used to reveal the electronic structure of title compound.     

电光晶体硒酸氢铷(RHSe)的生长动力学

本文采用动态循环观察法测量了RHSe晶体在水溶液中不同过饱和度下主要显露晶面的生长速率.结果表明,RHSe晶体主要显露晶面的生长机制是多二维成核生长机制,在饱和点为38.00℃的溶液中,RHSe晶体的{111}和{101}晶面的临界过饱和度分别为1.01;和1.16;.实验过程中还发现,当过饱和度大于1.76;时,晶体生长速率太快而出现宏观缺陷,因而在生长RHSe单晶时,过饱和度应控制在1.76;以下.     

有机-无机杂化配位聚合物{[C12H28N2][(Pb3I8) (DMF)2]•2DMF}n的晶体及电子结构

合成了一种新颖有机-无机杂化配位聚合物{[C₁₂H₂₈N₂] [(Pb₃I₈)(DMF)₂]•2DMF}_n, 并进行了红外、紫外、热重表征, 采用X射线衍射方法确定了晶体结构. 结构解析表明, 整个分子由阳离子(双质子化的N,N'-二丁基哌嗪)及聚阴离子链([(Pb₃I₈)(DMF)₂]_n^2-)组成, 它们之间由静电作用结合在一起形成一维链状配位聚合物. 依据晶体结构数据, 采用Gaussian03程序对产物进行量子化学计算.