超细0.4nm直径单壁碳管的光学特性

由于纳米碳管的优异机械特性及其丰富多采的光学和电学特性，它自1991年被发现以来一直受到科学家的青睐，纳米碳管研究已成为当今世界上发展最迅速，竞争最激烈的科学前沿领域之一。怎样才能把纳米碳管做得更细小，尺寸更均匀以及如何使众多的纳米碳管排列规整，一直是纳米碳管研究中的难题。我们利用多孔的沸石晶体作为载体，首次成功地研制出了尺寸均一，排列规整的超细单壁纳米碳管，这些超细纳米碳管具有独特的性能，低温下（＜20K）甚至呈现出前所未有的一维超导现象。详细介绍了这些超细单壁纳米碳管的制备过程，并着重介绍其在可见光区的光吸收，光发射以及二次谱波的倍频特性。     

Electronic structure of Yb/H－Si (111) interface

Photoemission spectra are measured for Yb covered surface of wet-chemically-etched H－Si (111). The results reveal that the lattice structure of the H－Si (111) surface is stable against the deposition of Yb atoms. X-ray photoemission spectra indicate the formation of a polarized (dipole) surface layer, with the silicon negatively charged. Ultraviolet photoemission spectra exhibit the semiconducting property of the interface below one monolayer coverage. Work function variation during the formation of the Yb/H－Si (111) interface is measured by the secondary-electron cutoff in the ultraviolet photoemission spectral line. The largest decrease of work function is ～1.65eV. The contributions of the dipole surface layer and the band bending to the work function change are determined to be ～1.15eV and ～0.5eV, respectively. The work function of metal Yb is determined to be ～2.80±0.05eV.     

Tm:YVO4晶体的光谱参数计算

由测量的Tm :YVO4晶体的吸收光谱 ,考虑到单轴晶体在各个方向上的吸收不同和折射率随波长的变化 ,根据Judd Ofelt理论计算了Tm3 +在YVO4中的强度参数、各个能级的振子强度、自发辐射几率、荧光分支比、积分发射截面等参数。强度参数为Ω2 =1 9416× 10 - 2 0 (cm2 ) ,Ω4=0 15 6 8× 10 - 2 0 (cm2 ) ,Ω6=0 396 3× 10 - 2 0 (cm2 )。计算结果表明 ,1 D2 → 3 F4的跃迁几率远大于1 D2 向其他各个能级的跃迁几率     

π-SCF and INDO calculations and the absorption,polarized excitation and circular dichroism spectra of [4]-helicenes

The absorption and circular dichroism spectra of (-)d-1,12-dimethyl-benzo[c]phenanthrene-5-acetic acid are reported, together with the polarized excitation and fluorescence spectra of the parent hydrocarbon, [4]-helicene. The transition energies of 1,12-dimethyl-[4]-helicene calculated in the π-SCF approximation, and the corresponding dipole and rotational strengths obtained by the dipole-velocity method, show that the optical isomer studied has the M-configuration with the stereochemical form of a segment of a left-handed helix. Analogous calculations in the INDO approximation using both the dipole-velocity and the dipole-length procedure with separate consideration of the one-centre and the two-centre transition moment integrals, indicate that the more satisfactory dipole and rotational strengths are obtained in the two-centre dipole-velocity formulation. The appearance of σ → π* transitions at higher energies limits the application of the π-SCF procedure, but the INDO method is found to place these transitions at too low an energy.     

4-硝基-4′-氨基偶氮苯的光学性质研究

采用紫外可见吸收和二次谐波产生技术研究了“推-拉”型偶氮苯分子Langmuir-Blodgett(LB)膜的光谱和二阶非线性光学特性.4-硝基-4′-氨基偶氮苯(NAA)分子能制成很好的LB多层膜,在稀溶液中以单体的反式异构体形式存在,在膜中主要以J-聚集体的形式存在,LB膜的紫外可见吸收谱的吸收峰较之溶液的发生了52 nm的红移.NAALB膜的二阶非线性极化率χ(2)为19.59×10－8 esu,一阶超极化率β值较大,约为1.974×10－29 esu.其光学二阶非线性起源于电偶极子机制.     

Electronic excitations and luminescence of SrMgF4 single crystals

The electronic and crystal structures of SrMgF₄ single crystals grown by the Bridgman method have been investigated. The undoped SrMgF₄ single crystals have been studied using low-temperature (T = 10 K) time-resolved fluorescence optical and vacuum ultraviolet spectroscopy under selective excitation by synchrotron radiation (3.7–36.0 eV). Based on the measured reflectivity spectra and calculated spectra of the optical constants, the following parameters of the electronic structure have been determined for the first time: the minimum energy of interband transitions E _g = 12.55 eV, the position of the first exciton peak E _n = 1 = 11.37 eV, the position of the maximum of the “exciton” luminescence excitation band at 10.7 eV, and the position of the fundamental absorption edge at 10.3 eV. It has been found that photoluminescence excitation occurs predominantly in the region of the low-energy fundamental absorption edge of the crystal and that, at energies above E _g , the energy transfer from the matrix to luminescence centers is inefficient. The exciton migration is the main excitation channel of photoluminescence bands at 2.6–3.3 and 3.3–4.2 eV. The direct photoexcitation is characteristic of photoluminescence from defects at 1.8–2.6 and 4.2–5.5 eV.     

钨酸铅晶体中与氧空位缺陷有关的光学偏振特性

本文利用完全势缀加平面波局域密度泛函近似，计算了含氧空位的PbWO4（PWO）晶体的电子结构，模拟计算了复数折射率及光学参数的偏振特性。比较含氧空位的PWO晶体与完整的PWO晶体的吸收光谱及其偏振特性，得到与氧空位相关的光学偏振特性。结果表明：完整的PWO晶体在可见和近紫外区域内无吸收，而含氧空位的PWO晶体在可见和近紫外区域出现吸收，该吸收谱有2个峰值分别位于370nm和420nm吸收带，它们的峰值位置与实验测得的350nm和420nm吸收带十分接近，由此可见PWO晶体中350nm和420nm吸收带与氧空位的存在有关。     

两种新型芴衍生物的合成、晶体结构及光谱性能

合成了两种新型芴衍生物:2,7-二（3,5-二（三氟甲基）苯基）-9,9-二乙基芴（1）和2,7-二（4-氟苯基）-9,9-二乙基芴（2）。通过元素分析、红外光谱（IR）、核磁共振氢谱（¹H NMR）以及单晶X射线衍射对其结构进行了表征。化合物1属于单斜晶系,P2₁/c空间群;化合物2属于三斜晶系,P-1空间群。通过紫外-可见吸收和荧光光谱研究了化合物的发光性能。结果表明:在CH₂Cl₂溶液和固态薄膜中,化合物1、2在350～400 nm波段有吸收峰,归属于π-π^*电荷跃迁;化合物1、2的光学带隙E_g分别为3.31 eV和3.30 eV,并且均有强烈的蓝色荧光发射现象（激发波长为330 nm）,在二氯甲烷中的荧光量子效率分别为0.62和0.61,固态荧光寿命分别为6.39 ns和9.00 ns。     

Hyperfine structure in optical spectra of LiYF4-Ho3+: forbidden transitions

The hyperfine lines of the forbidden Γ₃₄?→?Γ₃₄ optical transition are observed in the axially polarized absorption spectra of Ho³⁺ in LiYF₄. They are explained by an admixture of nearby lying Γ₂ and Γ₁ crystal field states by the perpendicular part of the magnetic dipole hyperfine interaction.     

Renormalization of polaritons due to the formation of excitonic molecules in CuCl; an experimental aspect

The modulation of the real part of the non-linear refractive index (Δn) associated with the giant two-photon absorption (GTA) band of the excitonic molecules (EM's) has been measured in CuCl at 1.6K. This has been measured by the observation of the polarization rotation effects due to the induced optical anistropy between the right circularly polarized (σ⁺) and the left circularly polarized (σ^-) components of the linearly polarized probe team of Ω₁ under the strong irradiation of the σ^- beam of Ω₂ fixed around the GTA band at 3.1861 eV. The maximum amount of Δn has been 2.9×10^-4 at 3.1920 eV under the maximum excitation level when Ω₂ has been fixed at 3.1796 eV. The experimental results have been discussed in terms of the renormalization of the polaritons due to the real and virtual formation of EM's.     

Electronic structure of hexagonal rare-earth manganites RMnO<Subscript>3</Subscript>

The optical spectra of single crystals of hexagonal rare-earth manganites RMnO₃ (R=Sc, Y, Er) are studied in the range from 0.7 to 5.4 eV. It is found that the spectra substantially differ from the spectra of orthorhombic manganites in both the positions of spectral features and their polarization anisotropy. It is shown that the optical absorption edge is determined by an abnormally strong (k?1) and narrow electric dipole transition with the center at approximately 1.6 eV with light polarization in the basal plane of the crystal. This transition can be treated with confidence as charge transfer from oxygen to manganese. The experimental results are in many instances substantially different from the first-principles calculations of the electronic structure of YMnO₃ published recently and, hence, may serve as a reliable basis for the further improvement of computational methods.     

Studies on the origins of the absorption spectra in PbWO4 crystal

The electronic structures and absorption spectra for both the perfect PbWO₄ (PWO) crystal and the three types of PWO crystals, containing V_Pb²⁻, V_O²⁺ and a pair of V_Pb²⁻-V_O²⁺, respectively, have been calculated using CASTEP codes with the lattice structure optimized. The calculated absorption spectra indicate that the perfect PWO crystal does not occur absorption band in the visible and near-ultraviolet region. The absorption spectra of the PWO crystal containing V_Pb²⁻ exhibit seven peaks located at 1.72 eV (720 nm), 2.16 eV (570 nm), 2.81 eV (440 nm), 3.01 eV (410 nm), 3.36 eV (365 nm), 3.70 eV (335 nm) and 4.0 eV (310 nm), respectively. The absorption spectra of the PWO crystal containing V_O²⁺ occur two peaks located at 370 nm and 420 nm. The PWO crystal containing a pair of V_Pb²⁻-V_O²⁺ does not occur absorption band in the visible and near-ultraviolet region. This leads to the conclusions that the 370 and 420 nm absorption bands are related to the existence of both V_Pb²⁻ and V_O²⁺ in the PWO crystal and the other absorption bands are related to the existence of the V_Pb²⁻ in the PWO crystal. The existence of the pair of V_Pb²⁻-V_O²⁺ has no visible effects on the optical properties. The calculated polarized optical properties are well consistent with the experimental results.     

Comparison of the Absorption Spectra of Nd3+ Ions in the NdFe3(BO3)4, Nd0.5Gd0.5Fe3(BO3)4, and Ho0.75Nd0.25Fe3(BO3)4 Crystals

Physics of the Solid State - The polarized optical absorption spectra in the region of a series of the f–f &nbsp;transitions of Nd3+ ions in the Ho0.75Nd0.25Fe3(BO3)4,...     

Characterization of the 2D antiferromagnets Rb2MnCl4 and Rb3Mn2Cl7 : Optical,Raman and magnetic circular dichroism studies

Below T_N, the site symmetry at the Mn²⁺ ion is centrosymmetric (Rb₂MnCl₄) and non-centrosymmetric (Rb₃Mn₂Cl₇) respectively. As a result, one expects the appearance of magnetic dipole or electric dipole exciton origins in the optical spectra. These were clearly seen via polarized absorption and magnetic circular dichroism measurements through the 4T₂(D) band. The zone edge magnon frequencies are found to be 80 cm^?1 (Rb₂MnCl₄) and 90 cm^?1 (Rb₃MnCl₂in7). The two compounds are also easily distinguished through their room temperature axial absorption (⁴T₂ (G) band) and Raman spectra. Low temperature data indicate that the tetragonal field plays an important role.     

Comparable structural and optical properties of 4H-pyrano [3, 2-c] quinoline derivatives thin films

The structural and optical properties of 2-Amino-6-ethyl-5-oxo-4-(3-phenoxyphenyl) - 5, 6- dihydro - 4H-pyrano [3,2-c] quinoline-3- carbonitrile (Ph-HPQ) and 2-Amino-4-(2-chlorophenyl)-6-ethyl-5-oxo-5,6-dihydro-4H-pyrano [3,2-c] quinoline-3-carbonitrile (Ch-HPQ) thin films are studied. The compounds are polycrystalline in as- synthesised powder form; they became nanocrystallites dispersed in amorphous matrix upon thermal deposition to form thin films. FTIR spectral measurements showed no change in chemical bonds of the compounds after being deposited to form thin films. The optical properties have been determined based on spectrophotometer measurements of transmittance and reflectance at nearly normal incidence of light in the spectral range of 200–2500 nm. The absorption parameters, molar extinction coefficient, oscillator strength and electric dipole strength, are reported. The type of electron transition is determined from analysis of absorption coefficient spectra near the onset and optical absorption edges. The onset and optical energy gaps for Ph-HPQ and Ch-HPQ thin films are determined. The single oscillator model is applied to calculate the dispersion parameters of the investigated thin films. In addition, oscillator and dispersion energies, the high-frequency dielectric constant, lattice dielectric constant and ratio of free charge carriers concentrations to their effective masses are evaluated for the compounds under investigation.     

高浓度掺Er3+铌酸锂晶体的光谱参数计算

用提拉法成功地生长了6mol%的高浓度掺铒铌酸锂晶体。测量了晶体的两个非偏振方向(X和Z)以及两个偏振方向(π和δ)的吸收光谱。高浓度掺铒铌酸锂晶体的吸收系数高,有利于提高泵浦效率。根据所测的吸收光谱用Judd-Ofelt理论拟合出了Er3 离子的强度参数Ωλ。所得的均方差结果显示偏振拟合的误差要小于非偏振拟合。利用偏振吸收数据计算了各能级跃迁的自发辐射跃迁几率(AJJ′)、辐射寿命(τ)、荧光分支比(β)和积分发射截面(σp)等参数,对计算结果进行了讨论并与其他文献的报道结果进行了比较。     

Electronic structure and optical properties of CdWO4 with oxygen vacancy studied from first principles

The electronic structures, dielectric functions and absorption coefficient of both perfect CdWO₄ crystal (CWO) and the CWO crystal containing oxygen vacancy (CWO: V _O) have been studied using the CASTEP code with the lattice structure optimized. The calculated total density of states (TDOS) of CWO: V _O indicates that the oxygen vacancy would introduce a new electronic state within the band gap compared with that of perfect CWO. The dielectric functions are calculated since the imaginary part of the dielectric function can reduce the optical absorption of a certain crystal, and then the absorption coefficient is calculated. The calculated absorption spectra show that CWO: V _O exhibits two absorption bands in the ultraviolet and visible region, peaking at about 3.0 eV (413 nm) and 3.5 eV (354 nm), respectively, which are in agreement with the experimental results showing that the yellow CWO has two optical absorption bands in this region peaking at around 350 nm and 400 nm respectively. It can be concluded that oxygen vacancy causes these two absorption bands. The calculations also indicate that the optical properties of CWO exhibit anisotropy, and can be explained by the anisotropy of the crystal lattice.     

Optical absorption in complex TCNQ salts

Optical absorption spectra of complex TCNQ salts (Qn, 2-2' BIP, 4-4' BIP, NMePy and MEM) compressed into KBr were measured. It is demonstrated that the low energy transition around 0.3 eV appears in all cases, but is not simply related to the transport properties. Powder optical spectra can not be used to determine the strength of Coulomb interaction in these materials.     

Excitons in boron nitride nanotubes: dimensionality effects

We show that the optical absorption spectra of boron nitride (BN) nanotubes are dominated by strongly bound excitons. Our first-principles calculations indicate that the binding energy for the first and dominant excitonic peak depends sensitively on the dimensionality of the system, varying from 0.7 eV in bulk hexagonal BN via 2.1 eV in the single sheet of BN to more than 3 eV in the hypothetical (2, 2) tube. The strongly localized nature of this exciton dictates the fast convergence of its binding energy with increasing tube diameter towards the sheet value. The absolute position of the first excitonic peak is almost independent of the tube radius and system dimensionality. This provides an explanation for the observed "optical gap" constancy for different tubes and bulk hexagonal BN.     

光折变晶体KTa0.5Nb0.5O3光学特性的第一性原理研究

用全电势线性缀加平面波法(FLAPW)计算了KTa0.5Nb0.5O3四方相和立方相 的光学特性，即介电函数虚部ε２(ω)、光学吸收系数I(ω)和反射率R(ω). 在四方相，介电虚部沿a，b轴，在3，7和23eV附近，分别有三个介电峰.沿c轴的三个介电峰分别位于4，8和23eV.其中4eV附近的介电峰非常尖锐而且高.从8至18eV，沿a，b ，c轴三个方向都有许多低的介电峰.通过对两相光学特性的对比分析发现铁电相KTa0.5Nb0.5O3具有更强的各向异性. 关键词： 平面波法计算 光学常量和参数 铁电体