偶氮四唑叠氮基甲脒AFZT高压物性的第一性原理计算

偶氮四唑叠氮基甲脒AFZT的爆轰性能表现优异,在高能炸药领域中具有广阔的应用前景.本文采用基于密度泛函理论的第一性原理方法计算了AFZT在0～50 GPa压力下的晶体结构、电子性质以及氢键相互作用,并分析了这些性质在压力下的变化规律.在压力的作用下,AFZT晶体在5 GPa下发生了结构转变并伴随着电子结构中带隙值的突变,其带隙先减小后增大再减小,总态密度的峰值随着压力的增加而减小.结构中叠氮甲脒阳离子上的N8-N9与N9-N10键在压力下表现得最稳定,N-H^…N类型的氢键在所有相互作用中占据主导地位.此外,AFZT结构沿不同晶轴压缩的难易程度与此方向上氢键相互作用分布的疏密有关,并且其氢键主要沿xz平面分布而在y轴上分布极少,这导致了它沿y轴方向最易被压缩.     

Graphene-Oxide-Based Fluoro- and Chromo-Genic Materials and Their Applications

Composite materials and their applications constitute a hot field of research nowadays due to the fact that they comprise a combination of the unique properties of each component of which they consist. Very often, they exhibit better performance and properties compared to their combined building blocks. Graphene oxide (GO), as the most widely used derivative of graphene, has attracted widespread attention because of its excellent properties. Abundant oxygen-containing functional groups on GO can provide various reactive sites for chemical modification or functionalization of GO, which in turn can be used to develop novel GO-based composites. This review outlines the most recent advances in the field of novel dyes and pigments encompassing GO as a key ingredient or as an important cofactor. The interactions of graphene with other materials/compounds are highlighted. The special structure and unique properties of GO have a great effect on the performance of fabricated hybrid dyes and pigments by enhancing the color performance of dyes, the anticorrosion properties of pigments, the viscosity and rheology of inks, etc., which further expands the applications of dyes and pigments in dyeing, optical elements, solar-thermal energy storage, sensing, coatings, and microelectronics devices. Finally, challenges in the current development as well as the future prospects of GO-based dyes and pigments are also discussed. This review provides a reference for the further exploration of novel dyes and pigments.     

Determination of Polycyclic Aromatic Hydrocarbons in Traditional Chinese Medicine Raw Material,Extracts, and Health Food Products

The four polycyclic aromatic hydrocarbon markers (PAH4) of benzo[a]anthracene (BaA), chrysene (Chr), benzo[b]fluoranthene (BbF), and benzo[a]pyrene (BaP) are indicators showing polycyclic aromatic hydrocarbon (PAH) contamination levels in Chinese medicine raw materials (CMRMs), extracts and health food products; Samples of herbal medicine, herbal extracts, and food supplements were extracted with n-hexane, then cleaned up sequentially on Florisil and EUPAH solid-phase extraction (SPE) columns. A gas chromatography–mass spectrometry method for the determination of four polycyclic aromatic hydrocarbon markers in Chinese medicine raw material, extracts, and health food products was established; In spiked-recovery experiments, the average recovery was about 78.6–107.6% with a precision of 2.3–10.5%. The limit of quantification (LOQ) and limit of detection (LOD) of the PAH4 markers in this method were 2.0 μg/kg and 0.7 μg/kg, respectively. When the developed method was utilized to determine PAH4 contents in 12 locally available health food products, 3 samples contained over 10.0 μg/kg BaP, and 5 samples contained over 50.0 μg/kg PAH4. The European Union (EU) limits for BaP and PAH4 are 10 and 50.0 μg/kg, respectively; therefore, more attention must be drawn to the exposure risk of BaP and PAH4 in CMRMs, their extracts, and health food products. According to the risk assessment based on the Margin of Exposure (MOE) method, it is recognized that the products mentioned in this study pose a low risk.     

The glassy state of the amorphous V2O5–NiO–TeO2 samples

The glass transition temperature dependence to heating rate and therefore the activation energy (ΔH^?) of the glass transition of (60-x)V₂O₅–xNiO–40TeO₂ oxide glasses with 0≤x≤20 (in mol%) were investigated at heating rates φ (=3 6, 9, 10 and 12 K/min) using differential scanning calorimetry (DSC). The heating rate dependence of T_g was used to investigate the applicability of different theoretical models describing the glass transition. Using the application of Moynihan and Kissinger et al. models to the present data, different values of (ΔH^?) at each different heating-rate regions were obtained. The fragility parameter (m=ΔH^?/R T_g) was ∼24.98 for x=10 mol%, suggesting that this glass may be considered as a rather strong glass (fragility index m∼>20 is an indication of fragile glass). Also the compositional dependence of T_g and ΔH^? was investigated.     

Spintronic properties of the Ti2CoB Heusler compound by density functional theory

The electronic structure and magnetic properties of the Ti₂CoB Heusler compound with a high-ordered CuHg₂Ti structure were investigated using the self-consistent full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT). Spin-polarized calculations show that the Ti₂CoB compound is half-metallic ferromagnetic with a magnetic moment of 2 μ_B at the equilibrium lattice constant, a=5.74 Å. The Ti₂CoB Heusler compound is ferromagnetic below the equilibrium lattice constant and ferrimagnetic above the equilibrium lattice constant. A large peak in majority-spin DOS and an energy gap in minority-spin DOS are observed at the Fermi level, yielding a spin polarization of 100%. A spin polarization higher than 90% is achieved for a wide range of lattice constants between 5.6 and 6.0 Å.     

Effect of heat treatment on the structure and morphology of ZnO nanorod array and its composite with titania precursor

ABSTRACT

Effects of the elevated temperature on the structure evolution of the ZnO nanorod array (ZNA) and their hybrid nanocomposite with layered (tetramethyl)ammonium titanate (LTMAT) prepared by the liquid phase deposition were investigated. The vertically oriented ZnO nanorods were deposited on a quartz plate by a chemical bath deposition method and then they were penetrated by the LTMAT using the dip-coating method from the water solution. As a result of such an experimental procedure, an assembly composed of the ZNA with LTMAT was obtained and called hybrid nanocomposite. Since the LTMAT converts to TiO₂ upon subsequent sintering at 350 °C, it can be regarded as TiO₂ precursor for the thermal treatment experiments. The experiments with ZNA and their hybrid nanocomposite at the elevated temperature revealed coalescence of the deposited ZnO nanorods and crystallization of zinc titanate with Zn₂TiO₄ stoichiometry.     

Third-Order Optical Nonlinearity in Two-Dimensional Transition Metal Dichalcogenides

We present a detailed calculation of the linear and nonlinear optical response of four types of monolayer twodimensional (2D) transition-metal dichalcogenides (TMDCs), having the formula MX₂ with M=Mo, W and X=S, Se. The calculations are based on 6-band tight-binding model of TMDCs, and then performing a semi-classical perturbation analysis of response functions. We numerically calculate the linear χ_μν⁽¹⁾ (-ω;ω) and nonlinear surface susceptibility tensors χ_μνζη⁽³⁾(-ω_Σ; ω_r; ω_s; ω_t) with ω_Σ=ω_r+ω_s+ω_t. Both non-degenerate and degenerate cases are studied for thirdharmonic generation and nonlinear refractive index, respectively. Computational results obtained with no external fitting parameters are discussed regarding two recent reported experiments on MoS₂, and thus we can confirm the extraordinarily strong optical nonlinearity of TMDCs. As a possible application, we demonstrate generation of a π/4-rotated squeezed state by means of nonlinear response of TMDCs, in a silica micro-disk resonator covered with the 2D material. Our proposed method will enable accurate calculations of nonlinear optical response, such as four-wave mixing and highharmonic generation in 2D materials and their heterostructures, thus enabling study of novel functionalities of 2D photonic integrated circuits.     

Crystalline orientation of BiMnO3 thin films grown by rf-sputtering

BiMnO₃ thin films were deposited by means of rf-sputtering onto [1 0 0] oriented SrTiO₃ substrates. X-ray diffraction measurements revealed epitaxial growth with [0 0 l]_m orientation in the monoclinic structure representation, equivalent to the direction of the pseudocubic cationic lattice. This [0 0 l]_m orientation was obtained in a wide deposition parameters range. Preliminary magnetization measurements suggest that these films do not present ferromagnetism below the bulk Curie temperature, T_C=105 K.     

Comparison of confinement characters between porous silicon and silicon nanowires

Confinement character and its effects on photoluminescence (PL) properties are theoretically investigated and compared between porous silicon (p-Si) and silicon nanowires (Si-NWs). The method is based on the application of the tight-binding technique using the minimal sp³-basis set, including the second-nearest-neighbor interactions. The results show that the quantum confinement (QC) is not entirely controlled by the porosity, rather it is mainly affected by the average distance between pores (d). The p-Si is found to exhibit weaker confinement character than Si-NWs. The confinement energy of charge carriers decays against d exponentially for p-Si and via a power-law for Si-NWs. This latter type of QC is much stronger and is somewhat similar to the case of a single particle in a quantum box. The excellent fit to the PL data demonstrates that the experimental samples of p-Si do exhibit strong QC character and thus reveals the possibility of silicon clustering into nano-crystals and/or nanowires. Furthermore, the results show that the passivation of the surface dangling bonds by the hydrogen atoms plays an essential role in preventing the appearance of gap states and consequently enhances the optical qualities of the produced structures. The oscillator strength (OS) is found to increase exponentially with energy in Si-NWs confirming the strong confinement character of carriers. Our theoretical findings suggest the existence of Si nanocrystals (Si-NCs) of sizes 1-3 nm and/or Si-NWs of cross-sectional sizes in the 1-3 nm range inside the experimental p-Si samples. The experimentally-observed strong photoluminescence from p-Si should be in favor of an exhibition of 3D-confinement character. The favorable comparison of our theoretical results with the experimental data consolidates our above claims.     

Photoluminescence of CdGeP2 and (Cd,Mn)GeP2

Photoluminescence of CdGeP₂ (112) single crystal and CdGeP₂ epitaxial film grown on GaAs (001) substrate have been studied and their spectral similarity found. Spectral bands associated with donor/acceptor transitions peak at close energies for both substances and all are lower than the energy gap of the chalcopyrite crystal.On the other hand, the growth of (Cd,Mn)GeP₂ ferromagnetic layer on CdGeP₂ (112) single crystal was performed to make it possible observation of PL from both the ferromagnetic layer and substrate. The green laser excitation (514, 532 nm) produces a proper photoluminescence similar to that in the undoped CdGeP₂ crystal and film. An extra emission from the ferromagnetic-nonmagnetic heterojunction occurs to extend up to photon energies exceeding E_g of the host semiconductor. The short wavelength photoluminescence is to be due to (Cd,Mn)GeP₂ dilute magnetic semiconductor (DMS). This fact states that Mn-doped II-IV-V₂ chalcopyrites are closer to II-VI DMS than to another group III-V DMS, where the heavy Mn-doping suppresses photoluminescence at all. Features of the observed short wavelength emission are discussing based on the temperature and spectral analyses.