亮氨酸与异亮氨酸的低频集体振动的太赫兹光谱研究

太赫兹(THz)波是指频率在0.1～10 THz频段的电磁波。太赫兹光谱技术不同于以往的检测手段,可以用于检测氨基酸同分异构体,反映物质的分子结构和构型,对食品安全和药品药性控制有着重要的意义。亮氨酸与异亮氨酸属于同系的同分异构体,它们具有近似的分子结构,但物理化学性质有很大的差别。生物大分子的太赫兹吸收与其分子间氢键和分子内氢键的振动和转动能级相关的偶极跃迁有关,可以利用分子偶极跃迁进行生物分子的指纹识别。采用太赫兹时域光谱(THz-TDS)和傅里叶红外光谱(FTIR),对亮氨酸和异亮氨酸进行了测量。在中红外波段亮氨酸与异亮氨酸的吸收光谱几乎完全重叠,而在太赫兹频波段可以观察到它们的光谱存在明显差异,因此太赫兹光谱能够作为快速准确鉴别这两种物质的方法。采用密度泛函理论(DFT)对亮氨酸和异亮氨酸的低频集体振动模式进行理论模拟,并对其太赫兹光谱进行研究和讨论。通过比较实验和理论结果,计算得到的峰位与实验结果可以互相印证。     

Structural,electronic,and optical properties of hexagonal and triangular SiC NWs with different diameters

Silicon carbide(SiC) is a wideband gap semiconductor with great application prospects,and the SiC nanomaterials have attracted more and more attention because of their unique photoelectric properties.According to the first-principles calculations,we investigate the effects of diameter on the electronic and optical properties of triangular SiC NWs(T-NWs)and hexagonal SiC NWs(H-NWs).The results show that the structure of H-NWs is more stable than T-NWs,and the conduction band bottom of H-NWs is more and more deviated from the valence band top,while the conduction band bottom of T-NWs is closer to the valence band top.What is more,H-NWs and T-NWs have anisotropic optical properties.The result may be helpful in developing the photoelectric materials.     

Sizable band gap in organometallic topological insulator

Based on first principle calculation when Ceperley–Alder and Perdew–Burke–Ernzerh type exchange-correlation energy functional were adopted to LSDA and GGA calculation, electronic properties of organometallic honeycomb lattice as a two-dimensional topological insulator was calculated. In the presence of spin–orbit interaction bulk band gap of organometallic lattice with heavy metals such as Au, Hg, Pt and Tl atoms were investigated. Our results show that the organometallic topological insulator which is made of Mercury atom shows the wide bulk band gap of about ∼120 meV. Moreover, by fitting the conduction and valence bands to the band-structure which are produced by Density Functional Theory, spin–orbit interaction parameters were extracted. Based on calculated parameters, gapless edge states within bulk insulating gap are indeed found for finite width strip of two-dimensional organometallic topological insulators.     

An Interacting Gauge Field Theoretic Model for Hodge Theory: Basic Canonical Brackets

We derive the basic canonical brackets amongst the creation and annihilation operators for a two （1 ＋ 1）- dimensional （2D） gauge field theoretic model of an interacting Hodge theory where a U（1） gauge field （Aμ） is coupled with the fermionic Dirac fields （ψ and ψ）. In this derivation, we exploit the spin-statistics theorem, normal ordering and the strength of the underlying six infinitesimal continuous symmetries （and the concept of their generators） that are present in the theory. We do not use the definition of the canonical conjugate momenta （corresponding to the basic fields of the theory） anywhere in our whole discussion. Thus, we conjecture that our present approach provides an alternative to the canonical method of quantization for a class of gauge field theories that are physical examples of Hodge theory where the continuous symmetries （and corresponding generators） provide the physical realizations of the de Rham cohomological operators of differential geometry at the algebraic level.     

随机分布黑碳-硅酸盐混合凝聚粒子的消光特性研究

基于分形理论,采用蒙特卡罗方法对随机分布的混合凝聚粒子的空间结构进行了仿真模拟。利用Bruggeman有效介质理论得到了占有不同体积份额黑碳的内混合凝聚粒子的等效复折射率。采用离散偶极子近似方法对随机分布混合凝聚粒子在内外混合状态下的吸收、散射和消光效率因子等消光特性参量进行了数值计算,深入探讨了混合方式、容积含量、入射波长以及基本粒子粒径和数量对混合凝聚粒子消光特性的影响规律。通过将所得数值结果与T矩阵方法的数值结果进行比较发现,两种数值方法计算的结果非常相近。结果表明,随机分布混合凝聚粒子的散射效率因子对混合方式非常敏感,消光效率因子对混合方式较敏感,而吸收效率因子对混合方式不敏感。随着凝聚粒子尺度参数的增大,混合方式对散射和消光效率因子的影响逐渐显著。内外混合方式下,随着黑碳体积比的增大随机分布混合凝聚粒子的吸收、散射和消光效率因子均近似线性增大,并且增大的幅度随着粒子尺度参数的增大而增大。     

First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure

The electronic and the optical properties of the cubic zinc-blende (ZB) BeS under high pressure have been investigated by using \it ab initio plane-wave pseudopotential density functional theory method in the generalised gradient approximation (GGA) for exchange-correlation interaction. The electronic band structure and the pressure dependence of the total and partial densities of state under pressure are successfully described. Our calculations show that the ZB BeS has large and indirect band gaps associated with (Γ → X) transitions in ambient conditions. The results obtained are consistent with the experimental data available and other calculations. The optical properties, including dielectric function, energy-loss function, complex refractive index, reflection and absorption spectra, are investigated and analysed at different external pressures. The results suggest that the optical absorption appears mostly in the ultra-violet region and the curve of refractive index shift toward high energies (blue shift) with pressure increasing.     

Self-consistency in non-extensive thermodynamics of highly excited hadronic states

The self-consistency of a thermodynamical theory for hadronic systems based on the non-extensive statistics is investigated. We show that it is possible to obtain a self-consistent theory according to the asymptotic bootstrap principle if the mass spectrum and the energy density increase q-exponentially. A direct consequence is the existence of a limiting effective temperature for the hadronic system. We show that this result is in agreement with experiments.     

Magnetic properties of Mn doped BN compound

Electronic and magnetic properties of diluted B_1−xMn_xN alloys are calculated by means of the full potential linearized augmented plane wave (FP-LAPW) method and the generalized gradient approximation (GGA). A half-metallic state is predicted for a composition of 6.25%. The spin majority being metallic and minority being semiconducting. We found a total magnetic moment of 2 μ_B (Bohr-magnetons) per supercell, in agreement with the half-metallic behaviour. The main contribution of the cell magnetic moment is localized at the transition metal site Mn, with a local moment of 1.24 μ_B.     

Sound transmission prediction by 3-D elasticity theory

The problem of sound transmission through layered panel structures is studied with the exact theory of three-dimensional (3-D) elasticity. The exact solution to the 3-D elasticity equations is obtained by the use of the Fourier spectral method. Based on this analytical solution, a transfer matrix is derived that relates the spectral displacements and stresses on the one surface of the panel to those on the opposite panel surface. The transfer matrix is then used to develop the analytical solutions for sound reflection and transmission coefficients. Explicit, concise expressions are obtained for the analytical solutions of the acoustic transmission and reflection coefficients under the general conditions of layered anisotropic panels. Examples are given for both single-layer and sandwich panels. Predictions on sound transmission from the 3-D elasticity theory are compared with available data from other methods, and the results are discussed.