激光自倍频晶体YbxY1-xAl3(BO3)4的研究进展

本文回顾了自倍频晶体的发展过程:从Yb3+离子的能级结构和光谱特性出发,阐述了掺Yb3+激光材料的研究前景和研究意义;简述了本课题组在YbxY1-xAl3(BO3)4晶体方面所取得的研究成果;并对YbxY1-xAl3(BO3)4晶体的未来发展作了展望.     

La3+掺杂Ca1-xLaxCu3Ti4O12陶瓷的制备及性能研究

采用固相反应法制备了La3+掺杂的CaCu3Ti4O12(CCTO)陶瓷,研究了La3+掺杂量对Ca1-xLaxCu3Ti4O12(x=0;,1;,3;,5;,7;)陶瓷物相结构、微观形貌和介电性能影响,对La3+掺杂影响CCTO陶瓷介电性能的机理进行了分析.结果表明:x为3;时,开始出现杂相;x高于5;时,陶瓷晶粒开始细化;La3+掺杂可以显著提高CaCu3Ti4O12陶瓷的介电常数,同时介电损耗在高频段也相应降低,从而有助于CCTO陶瓷的综合介电性能的提升.     

B位四价Sn4+, Zr4+取代对Ba(Zn1/3Nb2/3)O3系统微观结构的影响

采用传统的固相陶瓷烧结工艺,利用四价正离子Sn4+、Zr4+取代Ba(Zn1/3Nb2/3)O3陶瓷的B位Zn2+、Nb5+,研究其对Ba(Zn1/3Nb2/3)O3系统微观结构的影响.四价Sn4+、Zr4+取代B位Zn2+、Nb5+可以形成固溶体,系统的主晶相仍为立方相.系统晶格常数a随着Sn4+取代量的增加而呈线性增大,相同Sn4+取代量下随着烧结温度的增加,晶格常数a增大.BaZrO3(BZ)的加入可减少第二相的生成.Sn4+、Zr4+均可改善系统烧结特性,加快致密化形成.     

7-Hexyloxy-3-[4’-(3-methylbutyloxy) phenyl]-4H-1-benzopyran-4-one: Study of Smectic behaviour and UV absorption profile

The intermolecular interaction energies between a pair of 7-Hexyloxy-3-[4’-(3-methylbutyloxy) phenyl]-4H-1-benzopyran-4-one (HMBPB) molecules have been estimated with respect to translational and orientational motions. The complete neglect differential overlap (CNDO/S) method has been employed to calculate the net atomic charge and atomic dipole moment components at each atomic center. The modified Rayleigh-Schrodinger perturbation theory along with multicentered-multipole expansion method has been employed to evaluate the long-range intermolecular interactions, while a ‘6-exp’ potential function has been assumed for short-range interactions. The total interaction energy values obtained through these computations have been used to calculate the probability of each configuration at room temperature (300K), and isotropic-smectic transition temperature (412.6K). Molecular arrangements inside a bulk of materials and smectic behavior of the compound in terms of their relative order have been discussed. Translational and rotational rigidity of the molecule has been analyzed to understand the smectic behaviour. The UV absorption profile has been estimated using CNDO/S, and INDO/S methods.     

(1-4x)NBT-3xKBT-xBT系压电陶瓷电性能研究

采用传统固相法制备了(1-4x)NBT-3xKBT-xBT(x=0.020～0.035)体系压电陶瓷.采用XRD分析发现该体系陶瓷都能形成单一的钙钛矿型固溶体,并在0.025≤x≤0.032范围内具有三方和四方共存结构,为该体系的准同型相界.当x=0.028时,d33=162 pC/N,Qm=203.29,kp=0.234.电滞回线分析表明,(1-4x)NBT-3xKBT-xBT体系陶瓷随着KBT和BT含量的增加具有从铁电体向反铁电体转变的趋势.     

水热法生长非线性光学晶体K4Gd2(CO3)3F4

采用水热法,探索了 K4Gd2(CO3)3F4晶体的析晶条件,诸如生长原料及配比、生长温度、生长周期等,并成功生长了毫米级的透明单晶.对生长的晶体进行了XRD、UV-Vis-NIR、SHG等测试,结果表明,K4Gd2( CO3)3F4晶体在380～2000 nm波段的透过率超过80;,紫外吸收截止边低于200nm;其二阶非线性光学效应约为KDP的3.5倍.     

Synthesis and crystal structure of 1-(1′,3′-dimethyl-5′-chloropyrazol-4′-carbonyl′-3-(2′-chlorophenyl)-5-amino-4-cyanopyrazole

The title compound 1-(1,3-dimethyl-5-chloropyrazol-4-carbonyl)-3-(2-chlorophenyl)-5-amino-4-cyanopyrazole (C₁₆H₁₂Cl₂N₆O) has been synthesized and characterized by X-ray diffraction: Triclinic, space group P1, with a = 8.6712(8) Å, b = 9.5091(10) Å, c = 11.2170(11) Å = 71.531(2)°, = 84.683(2)°, = 74.099(2)° Z = 2; V = 843.7(14) ų. C(10), O(1), C(11), and N(2) atoms are coplanar with the average deviation of 0.0071 Å, which form 11.03° and 43.93° dihedral angles with pyrazole planes (I) and (II), respectively.     

溶液沉积法制备Li4/3Ti5/3O4薄膜及其性质

以醋酸锂和钛酸四丁酯为原料,采用溶液沉积法制备Li4/3Ti5/3O4薄膜.采用热重技术分析Li4/3Ti5/3O4前驱体热性质;X射线衍射和扫描电子显微镜检测和分析产物的物相和形貌;恒电流充放电和电位阶跃技术测试薄膜的电化学性能和锂离子扩散系数.研究表明低温热处理得到的薄膜为非晶态,当热处理温度升高到650℃时,制备的薄膜为结晶态尖晶石 Li4/3Ti5/3O4.其中,750℃热处理1h制备的Li4/3Ti5/3O4薄膜的锂离子扩散系数在10-10～10-11cm2/s之间,薄膜的比容量为57μAh/(cm2·μm),充放电效率为98;,在100μA/cm2充放电电流密度下,经50次循环后的容量保持率为96;,薄膜具有优良的电化学性能.     

Polymorphism and design of noncentrosymmetric crystals of 4-hydroxybenzaldehyde-4-nitrophenylhydrazone and N′-(2-phenyl-1H-indole-3-aldehyde)-4-nitrophenylhydrazone

The products of crystallization of 4-hydroxybenzaldehyde-4-nitrophenylhydrazone (I) and N′-(2-phenyl-1H-indole-3-aldehyde)-4-nitrophenylhydrazone (II) from different solvents are studied by X-ray diffraction with the aim of examining the polymorphism of hydrazone derivatives. The structural features of the crystals prepared are analyzed. It is shown that, in the case when molecules of organic compounds with a high molecular hyperpolarizability are capable of forming stable acentric supramolecular associates in the crystal, knowledge of their polymorphism offers strong possibilities for designing the noncentrosymmetric crystal structure necessary for a manifestation of the nonlinear optical activity.     

紫外低吸收YAl3(BO3)4晶体生长

本文对用于紫外低吸收YAB晶体生长的助熔剂体系进行了筛选,测定了YAB-Li2B4O7-AlBO3体系的结晶关系.采用顶部籽晶熔盐法生长紫外低吸收YAl3(BO3)4晶体,测定了晶体的真空紫外透过截止波长,结果表明其真空紫外吸收边达到165 nm.     

溶胶-凝胶法合成3LiMnPO4·Li3V2(PO4)3及其电化学性能研究

以柠檬酸为络合剂,聚乙二醇(PEG)为表面活性剂,偏钒酸铵、乙酸锰、磷酸二氢铵、氢氧化锂为原料,采用溶胶-凝胶法合成了xLiMnPO4·yLi3V2(PO4)3锂离子电池复合正极材料.采用X射线衍射(XRD)、扫描电镜(SEM)对其晶体结构和微观形貌进行表征,结果表明在700℃下烧结15 h合成的3LiMnPO4·Li3V2(PO4)3为结晶良好的两相结构,颗粒粒径相对较小且分布均匀.电化学性能研究表明,3LiMnPO4·Li3V2(PO4)3在室温0.2C倍率下首次充放电容量分别为148.2 mAh/g和141.5 mAh/g,循环50次后放电容量为136.7 mAh/g.     

Synthesis and Some Properties of 3-Fluoro-4-Cyanophenyl 4′-n-alkylbenzoates

A series of 3-fluoro-4-cyanophenyl 4′-n-alkylbenzoates, which show monotropic nematic phases, was prepared and their transition temperatures and melting enthalpies were measured. The 3-fluoro-4-cyanophenyl 4′-n-propylbenzoate, 3-chloro-4-cyanophenyl 4′-n-propylbenzoate and 4-cyanophenyl 4′-n-propylbenzoate were mixed with a nematic mixture (A) of 4-n-alkoxyphenyl 4′-n-alkylcyclohexane-1′-carboxylates. 3-Fluoro-4-cyanophenyl 4′-n-propylbenzoate decreases the N-1 transition temperature less, increases the birefringence more, and increases the bulk viscosity less than 3-chloro-4-cyanophenyl 4′-n-propylbenzoate, and reduces the threshold voltage to the greatest extent. The dielectric anisotropies of 3-fluoro-4-cyanophenyl 4′-n-propylbenzoate and 4-cyanophenyl 4′-n-propylbenzoate determined from a series of solutions of the compounds in nematic mixture (A) are 35.9 and 29.6, respectively.     

Crystal structure of 1-benzyl-5-bromo-2-oxoindol-3-spiro-2′-(4′-benzoyl-1′-methylpyrrolidin)-3′-spiro-3′′-(1′′-methyl-2′′-oxoindole), C34H28N3O3Br

The title compound crystallizes in space group P-1, with a = 10.574(4) Å, b = 11.262(1) Å, c = 12.536(8) Å, = 90.08(3)°, = 103.63(3)°, = 103.35(2)°. Owing to the centric space group, C3, C3, and C4 chiral centers are either [R, S, S] or [S, R, R].     

乙醇共沉淀法制备纳米Li[Ni1/3CO1/3Mn1/3]O2

采用乙醇共沉淀法制备纳米Li[ Ni1/3 Co1/3 Mn1/3] O2材料.采用XRD和SEM对合成材料进行了表征.结果表明:合成材料的粒径为纳米级,平均粒径可达60 nm,此种方法合成材料具有较好的层状结构和较低的阳离子混排程度.在2.8 ～4.3 V(vs Li/Li+)条件下进行充放电测试,结果表明材料具有较好的电化学性能,尤其在高倍率下(10 C),材料的放电性能可以达到大功率用电设备的要求.     

7-Hydroxy-2-(2,3,4-trimethoxyphenyl)-4H-1-benzopyran-4-one: (7-hydroxy-2′,3′,4′-trimethoxyflavone)

7-Hydroxy-2,3,4-trimethoxyflavone, (C₁₈H₁₆O₆),M _r =328.32 crystallizes in the orthorhombic system, space groupPbna, with the following crystal data:a=8.853(2),b=12.870(2),c=26.293(3)Å,V=2996(1)ų,Z=8, MoK, =0.67 cm^–1,D _c =1.454 g·cm^–3,F(000)=1376,T=294K. The structure was solved by direct-methods and has been refined by full-matrix least-squares methods to a finalR value (F>(F)) of 0.0496. The molecule is not planar, the dihedral angle between the phenyl ring and the fused ring system is 27.3°. There are no intramolecular hydrogen bonds, but intermolecular short hydrogen contacts exist between hydroxyl hydrogen and carbonyl oxygen atoms.