钴-5-Br-PADNm络合物的光度性质研究及其应用

本文研究了钴(Ⅱ)-5-Br-PADNm络合物的光度性质。在pH5.0缓冲溶液中,有TritonX-100存在时,Co^(2+)与5-Br-PADNm形成1:2红色络合物,λ_(max)为547nm,ε为1.35×10~5l·mol^(-1)·cm^(-1)。所提出的方法用于矿石及茶叶中Co的测定,得到满意结果。

蛋白质-偶氮胂I复合物的光度性质研究

研究了蛋白质与偶氮胂 的显色反应 .在 p H3 .2的 Britton-Robinson缓冲溶液中 ,偶氮胂 I与蛋白质形成红色复合物 ,λmax为 551 nm,ε为 2 .5× 1 0 5 L· mol- 1· cm- 1 ,蛋白质含量在 1 3 .2～ 2 3 1 mg/L范围内服从Beer定律 .所提出的方法可直接用于血清、花生等生物样品中蛋白质的测定 .

Ag（I）－QARH络合物在胶束溶液中的光度性质

在ｐＨ５．０的ＨＯＡｃ－ＮａＯＡｃ缓冲溶液中，当有０．１０％ＳＬＳ存在时，Ａｇ（Ｉ）与ＱＡＲＨ形成１：１络合物，λ＿（ｍａｘ）为５３５ｎｍ，ε为１．０５×１０￣５Ｌ·ｍｏｌ￣（－１）·ｃｍ￣（－１），Ａｇ（Ｉ）含量在０．００５～１．００μｇ／ｍＬ范围内服从Ｂｅｅｒ定律，稳定常数为１．７８×１０￣（１５）．所提出的方法用于精铜矿中微量银的测定。

2－（6－甲基－2－苯并噻唑偶氮）－5－二乙氨基酚的合成和光度性质研究

本文成功地设计并合成了一种新的色谱试剂２－（６－甲基－２－苯并噻唑偶氮）－５—二乙氨基酚（ＭＢＴＡＥ）．产物经元素分析和红外光谱证实，并系统地研究了试剂与２９种金属离子的显色反应和吸光光度性质．结果表明，该试剂与铂族金属离子反应的数目最多，其相应配合物的摩尔吸光系数较大，是铂族金属分析的理想色谱试剂．

噻唑偶氮苯甲酸类化合物在光度分析中的应用进展

系统地总结了１９９２年以来噻唑偶氮苯甲酸类化合物在光度分析中的应用．

杂环三氮烯类试剂的合成及其应用

综述了近年来报道的杂环三氮烯类试剂的合成及应用情况。介绍了部分新试剂在光度分析中的应用实例，初步探讨了试剂的灵敏度和取代基之间的相互影响以及杂环三氮烯类试剂今后的合成方向。

Modeling Photovoltaic Performances of BTBPD-PC61BM System via Density Functional Theory Calculations

Designing and fabricating high-performance photovoltaic devices have remained a major challenge in organic solar cell technologies. In this work, the photovoltaic performances of BTBPD-PC61BM system were theoretically investigated by means of density functional theory calculations coupled with the Marcus charge transfer model in order to seek novel photovoltaic systems. Moreover, the hole-transfer properties of BTBPD thin-film were also studied by an amorphous cell with 100 BTBPD molecules. Results revealed that the BTBPD- PC61BM system possessed a middle-sized open-circuit voltage of 0.70 V, large short-circuit current density of 16.874 mA/cm2, large fill factor of 0.846, and high power conversion effi- ciency of 10%. With the Marcus model, the charge-dissociation rate constant was predicted to be as fast as 3.079×10^13 s^-1 in the BTBPD-PC61BM interface, which was as 3-5 orders of magnitude large as the decay （radiative and non-radiative） rate constant （108-10^10 s^-1）, indicating very high charge-dissociation efficiency （-100%） in the BTBPD-PC61BM system. Furthermore, by the molecular dynamics simulation, the hole mobility for BTBPD thin-film was predicted to be as high as 3.970× 10^-3 cm^2V^-1s^-1, which can be attributed to its tight packing in solid state.

Effect of Pressure on Electronic Structures and Optical Properties of Rocksalt InN

The electronic structures and optical properties of rocksalt indium nitride （INN） under pressure were studied using the first-principles calculation by considering the exchange and correlation potentials with the generalized gradient approximation. The calculated lattice constant shows good agreement with the experimental value. It is interestingly found that the band gap energy Eg at the F or X point remarkably increases with increasing pressure, but Eg at the L point does not increase obviously. The pressure coefficient of Eg is calculated to be 44 meV/GPa at the F point. Moreover, the optical properties of rocksalt InN were calculated and discussed based on the calculated band structures and electronic density of states.

Photocatalytic performance of TiO_2 nanocrystals with/without oxygen defects

To investigate the role of oxygen defects on the photocatalytic activity of TiO2,the TiO2 nanocrystals with/without oxygen defects are successfully synthesized by the hydrothermal and sol‐gel methods,respectively.The as‐prepared TiO2 nanocrystals with defects are light blue and the absorption edge of light is towards the visible light region(~420 nm).Raman and X‐ray photoelectron spectroscopy(XPS)measurements all confirm that the concentration of oxygen vacancies in the TiO2 synthesized by the sol‐gel method is less than that synthesized through the hydrothermal route.The introduction of oxygen defects contributes to a new state in the band gap that narrows the band gap,which is the reason for the extension of light absorption into the visible light region.The photocurrent results confirm that this band‐gap narrowing enhances the photocurrent response under simulated solar light irradiation.The TiO2 with oxygen defects shows a higher photocatalytic activity for decomposition of a methylene blue solution compared with that of the perfect TiO2 sample.The photocatalytic mechanism is discussed based on the density functional theory calculations and photoluminescence spectroscopy measurements.

Experimental study on mechanism of influence of laser energy density on surface quality of Ti-6Al-4V alloy in selective laser melting

This experiment obtained different laser energy density(LED) by changing SLM molding process parameters.The surface morphology, surface quality, and microstructure of as-fabricated samples were studied. The effects of scanning speed, hatching space, and laser power on surface quality were analyzed, and the optimal LED range for surface quality was determined. The results show that pores and spherical particles appear on the sample’s surface when low LED is applied, while there are lamellar structures on the sides of the samples. Cracks appear on the sample’s surface,and the splash phenomenon increases when a high LED is taken. At the same time, a large amount of unmelted powder adhered to the side of the sample. The surface quality is the best when the LED is 150-170 J/mm^(3). The preferred hatch space is currently 0.05-0.09 mm, the laser power is 200-350 W, and the average surface roughness value is(15.1±3) μm.The average surface hardness reaches HV404±HV3, higher than the forging standard range of HV340-HV395.Increasing the LED within the experiment range can increase the surface hardness, yet an excessively high LED will not further increase the surface hardness. The microstructure is composed of needle-like α’-phases with a length of about 20μm, in a crisscross ‘N’ shape, when the LED is low. The β-phase grain boundary is not obvious, and the secondaryphase volume fraction is high;when the LED is high, the α’-phase of the microstructure is in the form of coarse slats, and the secondary-phase is composed of a small amount of secondary α’-phase, the tertiary α’-phase and the fourth α’-phase disappear, and the volume fraction of the secondary-phase becomes low.

Electronic and optical properties of anion-doped c-ZrO_2 from first-principles calculations

Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions.The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV,respectively,which are lower than that of the pure ZrO2(3.349 eV).And optical properties results depict that anion doping,especially C adding,can enhance the static dielectric function,visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.

Electronic and Optical Properties of Cubic SrHfO_3

In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique based on thefirst-principles density-functional theory (DFT).The ground-state properties, obtained by minimizing the total energy,are in favorable agreement with the previous work.From the band structure and charge densities as well as the theoryof crystal-field and molecular-orbital bonding, we have systematically studied how the optical transitions are affected bythe electronic structure and molecular orbitals.Our calculated complex dielectric function is in good agreement withthe experimental data and the optical transitions are in accord with the electronic structure.

Synthesis, Thermal Stability and Photochemical Properties of DNA Containing Fluorescent Biaryl-Type Nucleoside Surrogates

A major goal of research in biotechnology and nanotechnology is to develop assemblies of novel biomaterials that can be used in analytical, industrial, and therapeutic applications. The synthesis of DNA （oligodeoxyribonucleotide） has been described containing the biaryl-type nucleoside surrogates, 6-deamino-2＇-deoxy-6-（l-naphthyl） adenosine （AN） and 6-deamino-2＇-deoxy-6-（1-pyrenyl） adenosine （AP）. It is found that incorporation of multiple ATM or AP residues in the middle of DNA duplexes does not significantly destabilize the duplexes and that the fluorescence intensities of the oligonucleotides containing AN or Ap significantly increases in the duplexes formed.

Effects of Annealing Temperature on Properties of ZnO Thin Films Grown by Pulsed Laser Deposition

ZnO thin films are deposited on n-Si（111） substrates by pulsed laser deposition（PLD） system. Then the samples are annealed at different temperatures in air ambient and their properties are investigated particularly as a function of annealing temperature. The microstructure, morphology and optical properties of the as-grown ZnO films are studied by X-ray diffraetion（XRD）. atomic force mieroseope（AFM）, Fourier transform infrared spectroscopy（FTIR） and photoluminescence（PL） spectra. The results show that the as- grown ZnO films have a hexagonal wurtzite structure with a preferred c-axis orientation. Moreover, the diameters of the ZnO crystallites become larger and the crystal quality of the ZnO fihns is improved with the increase of annealing temperature.

Theoretical investigation of photoelectric properties of the four-coordinate organoboron compounds based on diketopyrrolopyrrole derivativ

In order to obtain high efficiency of organic light-emitting diodes and organic solar cells,a series of DPP-based four-coordinate organoboron compounds have been designed for photoelectric functional materials.The effects of electron-donating and-withdrawing substituent on the electronic and optical properties have been investigated by using density functional theory(DFT)and time-dependent DFT(TD-DFT)approaches systematically.It turned out that electron-donating and-withdrawing groups can tune effectively the frontier molecular orbital(FMO)energy level,energy gap,and absorption and fluorescence spectra.The introduction of electron-withdrawing groups for the parent molecule HBDPP(2,5-bis(diphenylboryl)-3,6-bis(pyridin-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione)favors the decrease for the FMO energy(E_(LUMO)and E_(HOMO)),HOMO-LUMO gaps(E_(g)),and the downhill energetic driving force(ΔEL-L),while the electron-donating groups can increase E_(LUMO),E_(HOMO),E_(g),andΔEL-L compared with that of HBDPP,respectively.The absorption and fluorescence spectra of the electron-withdrawing substituted derivatives exhibit bathochromic shifts,while the absorption and fluorescence spectra of the electrondonating substituted derivatives show hypsochromic shifts compared with the parent molecule HBDPP,respectively.Furthermore,the stronger the electron-withdrawing/donating ability of group is,the more significant the effect in the optoelectronic properties.

Enhanced dSTORM imaging using fluorophores interacting with cucurbituril

Advanced fluorescence microscopy including single-molecule localization-based super-resolution imaging techniques requires bright and photostable dyes orproteins asfluorophores.The photophysical properties of fluorophores have been proven to be crucial for super-resolution microscopy's localization precision and imaging resolution.Fluorophores TAMRA and Atto Rho6 G,which can interact with macrocyclic host cucurbit[7]uril(CB7) to form host-guest compounds,were found to improve the fluorescence intensity and lifetimes of these dyes.We enhanced the localization precision of direct stochastic optical reconstruction microscopy(dSTORM) by introducing CB7 into the imaging buffer,and showed that the number of photons as well as localizations of both TAMRA and Atto Rho6 G increase over 2 times.

First-principles calculations of optical properties of Mg_2Pb

Based on the density functional theory （DFT）, the electronic structures and optical properties of Mg2Pb are calculated by using the local density approximation （LDA） and plane wave pseudo-potential method. The calculation results show that the indirect band gap width of Mg2Pb is 0.02796 eV. The optical properties of MgzPb have isotropic characteristics, the static dielectric function of Mg2Pb is ε1（0） = 10.33 and the refractive index is n0 = 3.5075. The maximum absorption coefficient is 4.8060×10^5 cm-1. The absorption in the photon energy range of 25-40 eV approaches to zero, shows the optical colorless and transparent behaviors.

Effects of p-type GaN thickness on optical properties of Ga N-based light-emitting diodes

The influence of p-type Ga N(p Ga N) thickness on the light output power(LOP) and internal quantum efficiency(IQE) of light emitting diode(LED) was studied by experiments and simulations. The LOP of Ga N-based LED increases as the thickness of p Ga N layer decreases from 300 nm to 100 nm, and then decreases as the thickness decreases to 50 nm. The LOP of LED with 100-nm-thick pG a N increases by 30.9% compared with that of the conventional LED with 300-nm-thick p Ga N. The variation trend of IQE is similar to that of LOP as the decrease of Ga N thickness. The simulation results demonstrate that the higher light efficiency of LED with 100-nm-thick p Ga N is ascribed to the improvements of the carrier concentrations and recombination rates.

Controlled one step thinning and doping of twodimensional transition metal dichalcogenides

Two-dimensional(2 D) transition metal dichalcogenides(TMDCs) have drawn intensive attention due to their ultrathin feature with excellent electrostatic gating capability, and unique thickness-dependent electronic and optical properties. Controlling the thickness and doping of 2 D TMDCs are crucial toward their future applications. Here, we report an effective HAu Cl4 treatment method and achieve simultaneous thinning and doping of various TMDCs in one step. We find that the HAu Cl4 treatment not only thins thick Mo S2 flakes into few layers or even monolayers, but also simultaneously tunes Mo S2 into p-type. The effects of various parameters in the process have been studied systematically,and an Au intercalation assisted thinning and doping mechanism is proposed. Importantly, this method also works for other typical TMDCs, including WS2, Mo Se2 and WSe2,showing good universality. Electrical transport measurements of field-effect transistors(FETs) based on Mo S2 flakes show a big increase of On/Off current ratios(from 102 to 107) after the HAu Cl4 treatment. Meanwhile, the subthreshold voltages of the Mo S2 FETs shift from-60 to +27 V after the HAu Cl4 treatment, with a p-type doping behavior. This study provides an effective and simple method to control the thickness and doping properties of 2 D TMDCs, paving a way for their applications in high performance electronics and optoelectronics.

Inter-comparison of seasonal variability and nonlinear trend between AERONET aerosol optical depth and PM10 mass concentrations in Hong Kong

Here we used Empirical Mode Decomposition （EMD） method to study seasonal variability and nonlinear trend of corrected AERONET Aerosol Optical Depth （AOD/Hi） and corrected PM10 mass concentrations （PMmxf（RH）） in Hong Kong during 2005-2011. AODPrli is highly correlated with PMI0xf（RH） in semi-annual and annual time scales （with correlation coefficient 0.67 for semi-annual and 0.79 for annual components, 95% confidence interval）. On the semi-annual scale, both AOD/Hi and PM10xf（RH） can capture the two maxima in March and October, respectively, with much stronger amplitude in March proba- bly due to the long-range transport of dust storm. On the annual cycle, the AOD/Hi and PMI0xf（RH）, which are negatively correlated with the precipitation and solar radiation, vary coherently with the maxima in February. This annual peak occurs about one month earlier than the first peak of the semi-annual variability in March, but with only half amplitude. During 2005-2011, both AOD/Hi and PM10xf（RH） exhibit the pronounced decreasing trend with the mean rate of 14 gg m-3 per year for PM10xf（RH）, which reflects the significant effects of the air pollution control policy in Hong Kong during the past decade. The nonlinear trend analysis indicates that the decreasing of PM10xf（RH） is slower than that of AOD/Hi when the AOD/Hi is less than 0.44 but becomes faster when the AOD/Hi exceeds 0.44. These results illustrate that the AERONET AOD can be used quantitatively to estimate local air-quality variability on the semi-annual, annual, and long-term trend time scales.