Ru络合物及其配体的非线性光学特性

采用四波混频方法测量了Ｒｕ络合物在４５０ｎｍ处的三阶极化率和三阶超极化系数，并对不同本体和取代基对三阶超极化系数的影响进行了定量和定性的分析。发现在该类型结构中，取代基的负电性对γ值的影响很大。     

平面型络合物阳离子和平面型络合物阴离子所成盐的三阶光学非线性研究

采用简并四波混频方法对平面型络合物阳离子和平面型络合物阴离子所成盐的溶液的三阶光学非线性在１．０６μｍ波长处进行了研究，发现该化合物在纳秒尺度具较大的非线性响应，而且具有相同的阳离子，而阴离子中金属离子的原子序数较大的样品具有相对较大的三阶非线性极化率。     

非线性光学效应及其应用

以介质的非线性电极化理论为基础讨论几种典型非线性光学效应及其应用 ,并采用量子力学的概念给出非线性光学效应的物理图像     

掺镁铌酸锂晶体结构的研究

通过LiNbO₃：MgO(6.7 mol/kg)晶体在常温和低温下的喇曼光谱分析,研究了掺Mg²⁺后晶体结构的变化情况．研究结果表明,常温下晶格略有畸变,个别的散射峰有耦合现象存在,随温度降低,耦合逐渐减少,但掺Mg²⁺后晶格基本结构并无变化. 关键词：     

GdCOB晶体非线性光学系数的完全标定及空间分布

实验确定了GdCOB晶体的全部非线性系数 ,并用不同切向的GdCOB晶体验证了由此决定的有效非线性系数的空间分布。实验表明 ,GdCOB晶体的有效非线性系数在θ=66 .8°,φ =132 .6°处具有最大值 ,为 1 68pm V。当长度为 6mm时 ,该切向晶体的倍频转换效率达到 48%。     

1,3,5,7-四甲基-2,6,8-三乙基吡咯甲川-BF2络合物的合成及晶体结构

合成了标题化合物 ,借助于元素分析、红外光谱、核磁共振氢谱、质谱以及X 射线单晶衍射等分析方法确定了它的结构。该化合物属于三斜晶系 ,空间群为P-1(No 2 ) ,化学式 :C19H2 7BF2 N2 。晶胞参数 :a =1 2 2 5 7( 2 ) ,b=1 7830 ( 8) ,c=0 8877( 2 )nm ,α =10 0 2 6 ( 2 ) ,β =10 7 5 7( 1) ,γ =76 96 ( 2 )°,V =1 7892( 9)nm3 ,Mr=332 2 4,Z =4,Dc=1 2 33g·cm-3 ,μ(MoKα) =0 86cm-1,F( 0 0 0 ) =712 0 0 ,R =0 0 5 1,Rw=0 0 6 0。化合物中除 2 ,6 ,8位的三个甲基 (C( 12 ) ,C( 15 ) ,C( 18) )和氟原子 (F( 1) ,F( 2 ) )外 ,其余非氢原子近似组成一个大平面结构。在对其晶体结构进行详细分析的基础上 ,我们还初步讨论了它的分子结构与光谱及激光性能的关系。     

纳米晶体结构与性能的模拟研究

通过分子动力学方法模拟纳米晶体（1—3nm）的结构．利用模拟的结果，进行了X射线衍射点阵常数、晶粒尺寸及点阵畸变的模拟计算，还计算了结合能及弹性模量等．结果表明纳米晶体无论是晶界和晶粒都与传统的粗晶粒晶体材料没有本质的区别，只是由于晶粒尺寸变小，以及晶界的体积分数等的作用，导致一系列的性能差异 关键词：     

新型光学晶体KABO的非线性频率变换特性

简述了新型非线性晶体KABO的光学特性.根据相位匹配角公式、非线性有效系数公式、走离角公式和允许角公式,详细计算了KABO晶体倍频时的相位匹配角、非线性有效系数、倍频时谐波走离角、允许角随波长变化的理论曲线.特别是对LD泵浦掺钕的全固态激光器532 nm输出时,得到了KABO晶体采用I类相位匹配进行四倍频的相位匹配角、非线性有效系数、倍频时谐波走离角、允许角分别为:58.1°、0.254×10^-12m/V、2.8°、1.8233 mrad·mm;并将该晶体与目前可应用于紫外倍频的晶体比较,在考虑走离效应的情况下,研究了四倍频转换效率随KABO晶体长度、基频光光斑半径的变化规律.     

Growth and characterization of a new semiorganic nonlinear optical crystal-Bis (thiourea) lithium chloride

Single crystals of a new semiorganic nonlinear optical material bis(tiourea) lithium chloride (BTLC) were successfully grown by slow evaporation solution growth technique. Chemical composition of the synthesized material was confirmed by elemental analysis. The BTLC crystals were characterized by powder diffraction analysis and the crystallite size was calculated. The presences of functional groups were identified through Fourier transform-infrared technique. The optical transparency was studied through UV-Vis spectrophotometer. The thermal stability of the crystal was determined from thermogravimetric and differential thermal analysis curve. The second harmonic generation behavior of BLTC crystal was tested by Kurtz-Perry powder technique. The fluorescence spectrum of the crystal was recorded and the optical band gap is about 2.3 eV.     

Synthesis,growth and physicochemical properties of an organometallic nonlinear optical crystal: Mercury cadmium chloride thiocyanate

SCN⁻ ligand based organometallic non-linear optical mercury cadmium chloride thiocyanate (MCCTC) crystals are grown from water plus methanol mixed solvent by slow evaporation technique. The grown crystals are confirmed by single crystal X-ray diffraction analysis. MCCTC exhibits a SHG efficiency which is nearly 17 times more than that of KDP. The dielectric constant, dielectric loss and ac conductivity measurements of the sample have been carried out for different frequencies (100 Hz to 5 MHz) and, temperatures (308–388 K) and the results are discussed. Photoconductivity study confirms that the title compound possesses negative photoconducting nature. The surface morphology of MCCTC was also investigated.     

Studies on the optical and dielectric properties of a zinc thiourea chloride NLO single crystal

Single crystals of a nonlinear optical material, zinc thiourea chloride were grown by the slow evaporation technique. The crystal structure and lattice parameters of the grown crystal were determined by the single crystal X-ray diffraction studies. The single crystal XRD revealed that the material crystallized in a orthorhombic crystal system. Optical studies were carried out and it was found that the tendency of transmission observed from the specimen, with respect to the wavelength of light, is practically more suitable for opto-electronic applications. The optical band gap is found to be 4.30 eV. Optical constants such as the band gap, refractive index, reflectance, extinction coefficient and real (?_r) and imaginary (?_i) components of the dielectric constant and electric susceptibility were determined from the UV–vis–NIR spectrum. The dielectric constant and dielectric loss of zinc thiourea chloride were measured in the different frequency range from 50 Hz to 5 MHz at different temperatures. Further, electronic properties, such as valence electron plasma energy, Penn gap, Fermi energy and electronic polarizability of the grown crystal have been estimated.     

Growth and characterization of l-histidine cadmium chloride monohydrate a semiorganic nonlinear optical crystals

l-histidine cadmium chloride monohydrate (LHCCM), a semiorganic nonlinear optical material was grown from aqueous solution by slow solvent evaporation method at room temperature. The LHCCM crystals were characterized by X-ray powder diffraction analysis. The presence of functional groups was identified through fourier transform infrared spectroscopy. Thermogravimetric and differential thermal analysis confirms that the crystal is stable up to 277 °C. The dielectric constant was studied as a function of frequency for various temperatures. The mechanical properties of the grown crystals have been studied using Vickers microhardness tester. The second harmonic generation behavior of LHCCM crystal was tested by modified Kurtz–Perry powder technique.     

A cobalt (II) complex with 6-methylpicolinate: Synthesis,characterization, second- and third-order nonlinear optical properties,and DFT calculations

A cobalt(II) complex of 6-methylpicolinic acid, [Co(6-Mepic)₂(H₂O)₂]·2H₂O, was prepared and fully determined by single crystal X-ray crystal structure analysis as well as FT-IR, FT-Raman. UV–vis spectra were recorded within different solvents, to illustrate electronic transitions and molecular charge transfer within complex 1. The coordination sphere of complex 1 is a distorted octahedron according to single crystal X-ray results. Moreover, DFT (density functional theory) calculations with HSEH1PBE/6-311 G(d,p) level were carried out to back up the experimental results, and form base for future work in advanced level. Hyperconjugative interactions, intramolecular charge transfer (ICT), molecular stability and bond strength were researched by the using natural bond orbital (NBO) analysis. X-ray and NBO analysis results demonsrate that O−H···O hydrogen bonds between the water molecules and carboxylate oxygen atoms form a 2D supramolecular network, and also adjacent 2D networks connected by C−H···π and π···π interactions to form a 3D supramolecular network. Additionally, the second− and third−order nonlinear optical parameters of complex 1 were computed at DFT/HSEH1PBE/6-311 G(d,p) level. The refractive index (n) was calculated by using the Lorentz−Lorenz equation in order to investigate polarization behavior of complex 1 in different solvent polarities. The first−order static hyperpolarizability (β) value is found to be lower than pNA value because of the inversion symmetry around Co (II). But the second−order static hyperpolarizability (γ) value is 2.45 times greater than pNA value (15×10⁻³⁰ esu). According to these results, Co(II) complex can be considered as a candidate to NLO material. Lastly molecular electrostatic potential (MEP), frontier molecular orbital energies and related molecular parameters for complex 1 were evaluated.     

Effect of urea and thiourea on nonlinear optical hippuric acid crystals

Pure, urea and thiourea doped hippuric acid (HA) single crystals have been grown in acetone using slow evaporation technique at a constant temperature, with the vision to improve the properties of the crystals. The crystal systems and the unit cell parameters of the grown crystals were identified from single crystal X-ray diffraction. The crystalline nature of the grown crystals was confirmed by powder X-ray diffraction and the diffraction peaks were indexed. The variations in composition due to the addition of dopants were identified by CHNS analysis. FT-IR studies reveal the presence of different vibrational bands. The optical characteristics were assessed by UV–vis analysis and it indicates the transmission in the visible region. TGA and DSC studies indicate the thermal behavior of pure and doped crystals. The Second Harmonic Generation (SHG) has been tested using Kurtz Powder Technique for the pure and doped crystals. It is found that the thiourea doped hippuric acid crystals have SHG efficiency of 2.08 times higher than that of potassium dihydrogen phosphate (KDP) single crystal. The dielectric studies were carried out, and the variations of dielectric constant and dielectric loss with temperature have been studied.     

Electrolytic coloration and spectral properties of hydroxyl-doped potassium chloride single crystals

Hydroxyl-doped potassium chloride single crystals are colored electrolytically at various temperatures and voltages using a pointed cathode and a flat anode. Characteristic OH⁻ spectral band is observed in the absorption spectrum of uncolored single crystal. Characteristic O⁻, OH⁻, U, V₂, V₃, O²⁻-V_a⁺, F, R₂ and M spectral bands are observed simultaneously in absorption spectra of colored single crystals. Current-time curve for electrolytic coloration of hydroxyl-doped potassium chloride single crystal and its relationship with electrolytic coloration process are given. Production and conversion of color centers are explained.     

Linear and nonlinear optical properties of 3-nitroaniline (m-NA) and 4-nitroaniline (p-NA) crystals: A DFT/TDDFT study

We have studied the electronic structure and optical responses of 3-nitroaniline and 4-nitroaniline crystals within the framework of density functional theory (DFT). In addition, the excitonic effects are investigated by using the recently published bootstrap exchange-correlation kernel within the time dependent density functional theory (TDDFT) framework. Our calculations based on mBJ approximation yield the indirect band gap for both crystals, but the larger one for m-NA. Due to the excitonic effects, the TDDFT calculations gives rise to the enhanced and red-shifted spectra (compared to RPA). Due to the weak intermolecular interactions, band-structure calculations yield bands with low dispersion for both crystals. This study shows that the substituent groups play an important role in the top of valence band and the bottom of conduction band. Due to the linear structure of p-NA molecule, the highest peaks are located in the optical spectra of p-NA crystal, while m-NA has more sharp peaks, especially at lower energies. Both DFT and TDDFT calculations for the energy loss spectra show plasmon peaks around 27 and 28 eV for p-NA and m-NA, respectively. Due to the non-centrosymmetric structure of m-NA crystal, we also have reported its nonlinear spectra and the 2ω/ω intra-band and inter-band contributions to the dominant susceptibilities. Findings indicate the opposite signs for these contributions, especially at higher energies. The comparison between nonlinear spectra and the linear spectra (as a function of both ω and 2ω) reveals the significant resemblance between linear and nonlinear patterns. In addition to the reasonable agreement between our results with experimental data, this study reveals the spectral similarities between crystalline susceptibility and molecular polarizability.     

Growth, thermal, optical and birefringence studies of semiorganic nonlinear optical thiosemicarbazide cadmium chloride monohydrate (TCCM) single crystals

A semiorganic nonlinear optical material (thiosemicarbazide cadmium chloride monohydrate) (TCCM) was synthesized and single crystals was grown from aqueous solution by slow evaporation method at ambient temperature. Crystal of average size up to 5×4×3 mm³ were harvested and characterized by powder X-ray diffractometry (XRD) and Fourier transfer infrared (FTIR) technique to confirm the identity of the compound formed. The thermal stability was analyzed by TG/DTA. The birefringence values (Δ_n) were determined in the wavelength region 540-6500 Å. The second harmonic generation (SHG) from the materials was confirmed using Nd:YAG laser.