First-principles studies of the adsorption of O2 on Al （001）

Oxidationisaubiquitousphenomenonofnature.Theeconomiclossduetooxidationisverylargeeveryyear.Theinvestigationoftheadsorptionofoxygenonthesur-facesofmetalsisofgreatimportanceforbetterunder-standingoftheoxidationmechanismbecauseitistheverybeginningstageofoxidationofmetals.Itisgenerallybe-lievedthattheprocessofO2adsorptiononmetalsisinanorderofO2?O?O-?O2-,andthefollowingstagesareoxidenucleation,growthandtheoxidefilmformation.Astheprocessofadsorptionistooquicktobeobservedbyexperiments,atheoreticals…     

Influence of deposition time on the morphology and optical properties of SiO<Subscript>2</Subscript>-ZnO composite photonic crystals

SiO2 photonic crystal were successfully prepared by vertical deposition and then used as a template to fabricate SiO2-ZnO composite photonic crystals on ITO substrates by electrodeposition and subsequent calcination. A number of different deposition times were used. The morphologies of the silica opals and SiO2-ZnO composite photonic crystals were investigated by scanning electron microscopy. It was found that ZnO particles grew randomly on the surfaces of the silica spheres when the deposition time was short. As the deposition time was increased, the ZnO particles grew evenly on the surfaces of the silica spheres so that the interstitial space of the silica template was filled with ZnO particles. Reflectance spectra of the SiO2-ZnO composite crystals revealed that all of the fabricated photonic crystals exhibit a photonic band gap in the normal direction.     

高压下MgB2的电子结构的第一性原理计算

我们利用基于密度泛函理论框架下的广义梯度近似,结合全势(线性)缀加平面波方法,研究了高压下MgB2的电子结构,得到了几种压强下MgB2的电子能带结构.发现在Г点б带和π带随着压强的增大逐渐靠拢;体积的减小使价带带宽增大,而c/a的减小对这一变化没有贡献.     

闪锌矿型CdSe电子结构和光学性质的研究

采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了闪锌矿型CdSe的电子结构和光学性质。计算结果表明闪锌矿型CdSe为直接带隙半导体,禁带宽度为0.52eV。计算并分析了闪锌矿型CdSe的复介电函数、复折射率、反射率、吸收系数、损失函数和光电导率,计算得到其静态介电常数为6.18,折射率为2.49,吸收系数的最大峰值为298362.9cm1,理论计算结果与其他文献结果基本一致,为闪锌矿型CdSe的应用提供了理论参考数据。     

Electronic structures and nonlinear optical properties of XAuPH<Subscript>3</Subscript>

The studies on model systems XAuPH3(X-H,F,Cl,Br,I,CN,CH3)have been carried out by using ab intiol HF and DFT B3LYP methods at pseudopotential and double-zeta LANL2DZ level.The results are compared with those of MP2,The properties of the models.i.e.the atomic net charge populations.the frontier molecular orbitals and nonlinear optical(NLO)properties have been investigated under an applied electric field on the basis of optimized structures.The computational results show that for these models characterized as electron acceptor-metal-electron donor(A-M-D)system,the NLO properties are due to intramolecular charge-transfer interaction between the acceptor and the donor.The more charges transfer gives,the better NLO properties.In the selected model systems,IAuPH3 has the biggest βvec and γof 1184.1942 a.u.and 17341.9214 a.u.,whereas IC6H4PH3^ ,A TYPICAL a-π-D organic conjugated system,has βvec and γof 710.7697 and 11664.1405 a.u.respectively.In comparison.IAuPH3 has significant NLO properties.     

Fabrication and characteristics of intrinsic Josephson junctions in Bi<Subscript>2</Subscript>Sr<Subscript>2</Subscript>CaCu<Subscript>2</Subscript>O<Subscript>8+x</Subscript> single crystals

Mesa-structured intrinsic Jospehson junctions are fabricated in Bi2Sr2CaCu2O8 x single crystals.Typical current-voltage characteristics of intrinsic Josephson junctions are observed .which include multiple quasi-particle branches,surface junction with critical current lower than those of inner junctions.and subgap structures on quasi-particle branches,The corresponding physical explanations are also given .The energy gap voltage of the intrinsic Josephson junctions at 30 K is about 20mV Besides,The measured Ic-T relationship agrees quite well with the theoretical computations based on dx′-y′-wave superconductor.Our measured dI/dV-V relationship shows the V-shaped gap structure,obviously differing from the U-shaped gap structure of the s-wave superconductor.     

Nonlinear optical properties of Eu<Subscript>2</Subscript>O<Subscript>3</Subscript> doped 5ZnO-20Nb<Subscript>2</Subscript>O<Subscript>5</Subscript>-75TeO<Subscript>2</Subscript> glasses

The third-order optical nonlinearities, including third-order nonlinear susceptibility X^(3), nonlinear refractive index (n2) and temporal response, were measured with forward DFWM using Nd:YAG mode-locked pulse laser. The results show that Eu203 doped 5ZnO-20Nb2O5-75TeO2 glasses have large n2 and ultra-fast temporal response. Raman spectra show that Eu2O3 dopant induces the changes in the local structure of glasses. The higher the dopant concentration, the larger the nonlinear refractive n2 and the faster the temporal response. The enhancement on the third-order optical nonlinearities can be attributed to the deformation of the electronic clouds in [TeO4] enhanced by Eu2O3 dopant.     

Chemical quenching and inhibition of positronium in Cr<Subscript>2</Subscript>O<Subscript>3</Subscript>/Al<Subscript>2</Subscript>O<Subscript>3</Subscript> catalysts

The pore structure of Cr2O3/Al2O3 catalysts and the surface chemical properties of these pores were characterized by positron lifetime and coincidence Doppler broadening (CDB) measurements. Four lifetime components could be resolved from the positron lifetime spectrum, with two long lifetime components and two short lifetime components. The two long lifetimes τ4 and τ3 are attributed to ortho-positronium (o-Ps) annihilation in large pores and microvoids, respectively. With increasing Cr2O3 content, both τ4 and its intensity I4 show sharp decrease, while τ3 and its intensity I3 keep nearly unchanged. The Doppler broadening S parameters also show sharp decrease with increasing Cr2O3 content. Detailed analysis of the CDB spectrum reveals that the parapositronium (p-Ps) intensity also decreases with increasing Cr2O3 content. This indicates that the change of o-Ps lifetime τ4 is due to the chemical quenching by Cr2O3 but not spin-conversion of positronium. The decrease of o-Ps intensity I4 indicates that Cr2O3 also inhibits positronium formation.     

基于密度泛函理论的NiAs型MnTe第一原理计算

运用MaterialsStudio 6.0程序CASTEP软件包建立NiAs型MnTe单胞和1×1×10的超胞模型,采用GGA-PBE-TS近似,得出能带结构和态密度曲线。NiAs型MnTe为间接能隙窄带半导体,带隙为0.843eV;MnTe单胞的下价带在-12.5~-10.5eV,是一条二重简并带。在-6~-3.5eV和0.8~2.6eV主要由Mn原子的d态电子贡献,该Mn原子的d电子的有效质量较大,导致强的电子局域性;MnTe1×1×10超胞的帯隙为0.623eV,下价带位于-13~-11eV,对比单胞略微下移;在上价带和导带区域,MnTe超胞d态电子的能带和态密度都比MnTe单胞的变化平稳,整体形成较宽的赝能隙,说明Mn离子的共价性较强。     

CdS的电子结构和光学性质

根据密度泛函理论体系下的平面波赝势（PWP）和广义梯度近似（GGA）方法,利用第一性原理对CdS晶体闪锌矿结构进行研究计算,得到其平衡晶格常数、电子态密度分布、能带结构、光吸收系数等性质,详细讨论其电子结构,并且结合实验结果定性分析了半导体CdS的光学性质.     

Synthesis and Magnetic Properties of Spin-Liquid Tb2Ti2O7

Polycrystalline samples of a novel spin-liquid compound Tb2Ti2O7 were prepared by a standard solid-state reaction. X-ray diffraction at room temperature confirms that the synthesized compound of Tb2Ti2O7 is single phase with cubic unit cell constant a0 of 1.015 44 nm. Magnetic susceptibility measurements in the temperature range between 100 and 300 K give an effective moment of 9.44 μB and Curie-Weiss temperature of 12.68 K, respectively, indicating the dominance of antiferromagnetic interactions. However, below 50 K, the magnetic behavior of Tb2Ti2O7 deviates from Curie-Weiss law, whose origin remains suspicion.     

Electromagnetic modification of faceted-faceted Ni<Subscript>31</Subscript>Si<Subscript>12</Subscript>-Ni<Subscript>2</Subscript>Si eutectic alloy

In an electromagnetic field, the morphology of a binary faceted-faceted (FF) Ni31Si12-Ni2Si eutectic microstructure and the alloy’s mechanical properties were investigated. Hardness experiments demonstrated that the solidified ingots were significantly strengthened, and the hardness was improved to 63.1 and 786.6 on the Rockwell hardness C and Vickers hardness scales, respectively. Tests of friction and wear in stirred FF eutectic alloys showed excellent anti-fatigue and anti-adhesion wear performance. Alloy changed from an anomalous microstructure to a refined quasi-regular structure, and there was an increase in the lamellar microstructure fraction. The formation process of the refined quasi-regular microstructure and the resulting mechanical properties were investigated.     

Synthesis,Structure and Antitumor Activities of [Ni（dien）2][Ni（CN）4] Complex

Ni(II)-dien complex was prepared and characterized by X-ray diffraction. The crystal belongs to triclinic system, space group P-1, with crystallographic parametersa=0.888 13(18) nm,b=0.890 10(18) nm,c=1. 591 8(3) nm, α=77.71(3)°, β=89.12(3)°, γ=61.24(3)°,Z=2. The two dien molecules coordinate to the central Ni atom, the six nitrogen atoms form a distorted octahedron. Preliminary pharmacological tests showed this complex had antitumor activity against HepG₂ and HL-60 cell linesin vitro. Foundation item, Supported by the National Natural Science Foundation of China (29972034) Biography: Li Tao (1976-), male, Ph. D candidate, research direction: ophthalmology and chemicalbiology.     

Intense laser induced field ionization of C<Subscript>2</Subscript>H<Subscript>2</Subscript>, C<Subscript>2</Subscript>H<Subscript>4</Subscript>, and C<Subscript>2</Subscript>H<Subscript>6</Subscript>

Using HOMO Field Ionization Model, the tunneling probabilities and the theoretical threshold intensities of the field ionizations of acetylene, ethylene, and ethane in intense laser field are calculated. C2H2, C2H4, and C2H6 were irradiated by 800 nm, 100 fs laser pulses with the intensity range of 10^13-10^14 W/cm^2. A TOF-mass spectrometer was coupled to the laser system and used to experimentally investigate the field ionization of these molecules. The experimental ionization threshold intensities are obtained. The calculating results of the three molecules agree well with the experimental results, indicating that HOMO Field Ionization Model is valid for the ionization of polyatomic molecules in intense laser field.     

Synthesis, Characterization and Calorimetry of Ni（C4H8N2O3）2Cl2

A coordination complex was synthesized from NiCl2 and dipeptide glycylglycine（GG）. It was characterized by element analysis, NMR and TG methods, and then was determined to be Ni（C4HsN2O3）2Cl2. Using an isoperibolic reaction calorimeter, the standard molar enthalpy of formation of Ni（GG）2Cl2（solid） has been determined to be -（1 674.66±2.02） kJ · mol^-1 at 298.15 K.     

Giant magneto-optical faraday effect of nanometer Fe-In<Subscript>2</Subscript>O<Subscript>3</Subscript> granular films

The giant magneto-optical Faraday effect of nanometer ferromagnetic metal-semiconductor matrix Fe-ln2O3 granular films prepared by the radio frequency sputtering are studied. The result shows that the Faraday rotation angle θF value of the granular film samples with Fe volume fraction x = 35% is of the order of 10^5（°）/cm at room temperature. Temperature dependence of the Faraday rotation angle θF of Fe0.35（In2O3）0.65 granular films shows that θF value below 10 K increases rapidly with the decrease of the temperature, and when T= 4.2 K, θF value is 106（°）/cm. Through the study of the dependence of low field susceptibility on temperature and the hysteresis loops at different temperatures, it has been found that when the temperature decreases to a critical point Tp = 10 K, the transformation of state from ferro-agnetic to spin-glass-like occurs in Fe0.35（In2O3）0.65 granular films. The remarkable increase of the Faraday rotation angle θF value of Fe0.35（In2O3）0.65 granular films below 10 K seems to arise from the sp-d exchange interaction of the granular film samples in the spin-glass-like state.     

Improved hydrogen desorption properties of Co-doped Li<Subscript>2</Subscript>BNH<Subscript>6</Subscript>

The hydrogen desorption properties of Li 2 BNH 6 were improved by doping with cobalt. With the addition of CoCl 2 (7 wt%), more than 8 wt% of hydrogen was released from Li 2 BNH 6 at temperatures below 210°C, which is approximately 90°C lower than that of pristine Li 2 BNH 6 . X-ray diffraction, Fourier transform-infrared and Raman characterizations revealed that the dehydrogenation was a stepwise process with the formation of intermediates Li 4 BN 3 H 10 and LiBH 4 and final products of Li 3 BN 2 and LiH. The introduction of Co greatly accelerated the dehydrogenation of Li 4 BN 3 H 10 . X-ray absorption near-edge structure measurements revealed that Co and CoB species formed during ball milling of CoCl 2 with LiBH 4 and LiNH 2 , which may function as catalyst in the subsequent dehydrogenation.     

Synthesis and Structure of Polypyrrole Derivatives／V2O5 Nanocomposites

Poly ( N, N, N-trimethyl ( 2-pyrrol-l-yl ) ethyl ammonium iodide )/V2O5 ( PTPAI/V2O5) nanocomposites were synthesized by sol-gel method. This method involved formation of vanadium pentoxide xerogel in the prcscnce of polypyrrole derivatives solution. X-ray diffraction(XRD) indicated that the polypyrrole derivative particles encapsulated in the fibrous V2O5 network and the layered distance significantly increased from 1. 077 39 to 1. 354 56 nm. The interaction between polypyrrole and V2O5 in the ‘nanocomposites‘ was characterized by IR spectroscopy. The Scanning Electron Microscope(SEM) micrographs reveal the structural contrasts between the hybrid materials and the pristine vanadium oxide xerogel.     

Effect of sintering on the optical properties of SiO2 colloidal crystal multilayers

High-quality SiO2 colloidal crystal multilayers were fabricated from ethanol solutions by the vertical deposition method and the effect of sintering on the optical properties of the samples was investigated. Optical properties,which are determined by the photonic band structure, weres tudied by means of light transmission and reflection measurements. The morphology of the samples was characterized by scanning electron microscopy (SEM). SEM images illustrate the ordered close package of the spherical colloids in planes parallel to the substrate surface. In addition, the sampie is crackless as a result of an appropriate drying rate. It is shown that with the increase of the sintering final temperature, though the depth and the width of the peak of Bragg diffraction of the sample vary vastly, the peak produces few blue shifts. Optical measurement results were compared favorably to the microstructural properties of the colloidal crystal multilayers.     

Tribological properties of La2O3 and CeO2 doped CoCrW coatings deposited by supersonic plasma spraying

A novel supersonic plasma spraying was used to prepare rare earth oxides doped CoCrW coatings. X-ray diffractometer, contact surface profiler, hardness tester, micro-friction and -wear tester and en- vironmental scanning electron microscope equipped with energy dispersive X-ray spectroscopy were employed to investigate the phase structure, surface morphology, microhardness, friction and wear properties of the sprayed coatings. The results show that rare earth oxide doped coatings have high microhardness and excellent tribological properties. Furthermore, the friction and wear mechanisms of sprayed coatings are also discussed.