四方和正交以及单斜相K0.5Na0.5NbO3的结构稳定性和电子结构的第一性原理研究

采用基于密度泛函理论框架下的第一性原理超原胞方法和虚晶近似方法, 在局域密度近似和广义梯度近似下, 对四方和正交以及单斜相K_0.5Na_0.5NbO₃的能量和原子结 构以及电子结构进行了系统的研究. 计算结果表明三种K_0.5Na_0.5NbO₃相的能量差别较小, 这与实验上它们之间容易发生相转化是一致的. 进一步发现单斜相的能量比四方相和正交相低, 说明单斜相结构更加稳定, 并且理论计算的结构参数与实验值符合得很好. 电子结构结果也表明单斜相的键合作用比四方相和正交相键合作用更强, 进一步说明单斜相结构更加稳定. 关键词： 铌酸钾钠 四方相 单斜相 密度泛函理论     

Influence of Non-uniform Temperature Field on Spectra of Fibre Bragg Grating

We simulate the spectrum characteristics of fibre Bragg grating （FBG） with non-uniform temperature using the transmission matrix method, and the results are analysed. It is found that firstly the modulated coefficient of average refractive index is a very important parameter that influences the spectrum characteristic of the fibre Bragg grating, and secondly the spectrum curves are different in different temperature fields at the same parameter. Hence, we can determine the metrical temperature by analysing the spectrum of fibre Bragg grating.     

Modification of Band Gap of -SiC by N-Doping

The geometrical and electronic structures of nitrogen-doped β-SiC are investigated by employing the first principles of plane wave ultra-soft pseudo-potential technology based on density functional theory. The structures of SiC1-xNx （x = 0, 1/32, 1/16, 1/8, 1/4） with different doping concentrations are optimized. The results reveal that the band gap of β-SiC transforms from an indirect band gap to a direct band gap with band gap shrinkage after carbon atoms are replaced by nitrogen atoms. The Fermi level shifts from valence band top to conduction band by doping nitrogen in pure β-SiC, and the doped β-SiC becomes metallic. The degree of Fermi levels entering into the conduction band increases with the increment of doping concentration; however, the band gap becomes narrower. This is attributed to defects with negative electricity occurring in surrounding silicon atoms. With the increase of doping concentration, more residual electrons, more easily captured by the 3p orbit in the silicon atom, will be provided by nitrogen atoms to form more defects with negative electricity.     

Synthesis and Crystal Structure of a Rubidium Lanthanum Borate Rb3La3(BO3)

The title compound was obtained by the flux method and its structure was determined.It crystallizes in monoelinic,space group P2/c with a=11.0024(17).b=9.2979(14),C=14.500(2)(A),β=110.879(2)°.V=1385.9(4)(A)3,Z=4,Mr=908.38,F(000)=1592,=19.601 mm-1,Dc=4.353 g/cm3,the final R=0.0481 and wR=0.1257 for 2532 observed reflections with I>2σ(I).The Rb3La3(BO3)4 structure Can be viewed as a 3-dimensional scaffold-like framework constructed by La-O polyhedra and BOs groups.Two Rb+ ions locate in a channel along the a direction and the rest one in a cavity.     

聚甲基丙烯酸甲酯包覆(CH3NH3) PbBr3纳米晶静电纺丝膜的制备及对氨气的荧光传感

采用原位合成法制备了聚甲基丙烯酸甲酯包覆MAPbBr₃纳米晶（MAPbBr₃@PMMA,MA=甲铵离子）静电纺丝膜。当氨气（NH₃）通入MAPbBr₃@PMMA纤维膜时与MAPbBr₃中的MA发生取代,能显著降低MAPbBr₃@PMMA纤维的荧光强度,以此构建了基于MAPbBr₃@PMMA纤维荧光猝灭的NH₃传感器。通过扫描电镜、透射电镜、粉末X射线衍射和红外对静电纺丝膜的形貌和结构进行表征,通过紫外可见光谱、荧光光谱对其光学特性进行表征。结果表明,传感器的荧光强度与NH₃浓度在8~90 mg·L^-1之间呈现出良好的线性关系（r=0.995 9）,NH₃的检出限低（3 mg·L^-1）,且具有良好的重现性和选择性。在实际样品气体的测定中,加标回收率为92.2%~102.1%,相对标准偏差（RSD）为1.8%~3.2%。     

Effects of Coupling Distance on Synchronization and Coherence in ChaoticNeural Networks

Effects of coupling distance on synchronization and coherence of chaotic neurons in complex networks are numerically investigated. We find that it is not beneficial to neurons synchronization if confining the coupling distance of random edges to a limit d_max but help to improve their coherence. Moreover, there is an optimal value of d_max at which the coherence is maximum.     

Structural and electrical properties of Nd ion modified lead zirconate titanate nanopowders and ceramics

A modified sol-gel method is used for synthesizing Nd ion doped lead zirconate titanate nanopowders Pb_{1 - 3x}/2Nd_xZr₀.52Ti₀.48O₃ (PNZT) in an ethylene glycol system with zirconium nitrate as zirconium source. The results show that it is critical to add lead acetate after the reaction of zirconium nitrate with tetrabutyl titanate in the ethylene glycol system for preparing PNZT with an exact fraction of titanium content. It has been observed that the dopant of excess Nd ions can effectively improve the sintered densification and activity of the PNZT ceramics. Piezoelectric, dielectric and ferroelectric properties of the PNZT ceramics are remarkably enhanced as compared with those of monolithic lead zirconate titanate (PZT). Especially, the supreme values of piezoelectric constant (d₃₃) and dielectric constant (\it ε) for the PNZT are both about two times that of the monolithic PZT and moreover, the remnant polarization (P_r) also increases by 30%. According to the analysis of the structures and properties, we attribute the improvement in electrical properties to the lead vacancies caused by the doping of Nd ions.     

Mechanism of Enhanced Dielectric Properties of SiC/Ni Nanocomposites

Dielectric properties of SiC/Ni nanocomposites prepared by a simple and facile electroless plating approach at X band are investigated. Compared to the original SiC nanopartieles （SiCp）, the real part of the permittivity, ε＇, and the dielectric loss tangent tang δe of SiC/Ni nanocomposites are clearly enhanced by about 31% and 33%, respectively. The effective equations for complex permittivity of SiC/Ni nanoeomposites are proposed. We also calculate ε＇ and tan δe of SiC/Ni nanoeomposites and the calculated results are well consistent with the measured data.     

High-Temperature Dielectric Response and Multiscale Mechanism of SiO2/Si3N4 Nanocomposites

The high-temperature dielectric properties of SiO₂/Si₃N₄ nanocomposites are investigated theoretically and experimentally. Its permittivities and loss tangents at the temperature ranging from room temperature to 1300°C at 9.0GHz are measured by the resonant cavity method. The SiO_2/Si₃N₄ nanocomposites show complex dielectric behaviour at elevated temperature, and a multi-scale model is proposed to describe the dependence of the dielectric properties in the SiO₂/Si₃N₄ on its compositional variations. Such a theory is needed so that the available property measurements could be extrapolated to other operating frequencies and temperatures.     

含有络合功能基的非天然氨基酸的设计、合成及在生物活性肽中的应用

设计合成了一类侧链带有络合基团的非天然氨基酸, 即侧链带有N,N-二羧甲基氨甲基、N,N-二酰胺甲基氨甲基和N,N-二羟乙基氨甲基的苯丙氨酸衍生物, 并将这类非天然氨基酸用于促性腺激素释放激素(LHRH)类似物的固相合成. 高效液相色谱分析结果表明, 粗肽的纯度较好, 易于纯化; 用电喷雾质谱测定了多肽的分子量. 这些非天然氨基酸可作为其它肽类药物合成的构建单元.