稀土掺杂磷酸钇荧光粉的控制合成和发光性能

利用水热法分别合成了Ce~(3+)、Tb~(3+)共掺杂的YPO_4下转换荧光粉和Er~(3+)、Yb~(3+)、Tm~(3+)共掺杂的YPO_4上转换荧光粉,经过工艺优化获得了1μm左右尺寸均匀的发光材料。通过系列实验研究了反应温度、反应时间、稀土离子掺杂比例和退火温度对样品发光性能的影响。YPO_4∶Ce~(3+),Tb~(3+)荧光粉在295 nm紫外光的激发下产生下转换发光效应,当Tb~(3+)摩尔分数为1%时得到明亮的绿光;YPO_4∶Er~(3+),Tm~(3+),Yb~(3+)荧光粉在980nm近红外光激发下产生上转换发光效应,当稀土离子中Er~(3+)摩尔分数为3%时,所制备的样品经过1 000℃退火处理后发出很强的暖白光。     

Structure prediction,electronic, and mechanical properties of alkali metal MB_(12)(=Be,Mg, Ca,Sr) from first principles

Using the particle swarm optimization algorithm on structural search methods, we focus our crystal structures search on boron-rich alkali metal compounds of MB₁₂(M = Be, Mg, Ca, Sr) with simulation cell sizes of 1–2 formula units(f.u.)at 0 GPa. The structure, electronic, and mechanical properties of MB₁₂ are obtained from the density functional theory using the plane-wave pseudopotential method within the generalized gradient approximations. The formation enthalpies of MB₁₂ regarding to solid metal M and solid alpha-boron suggested the predicted structures can be synthesized except for BeB12. The calculated band structures show MB₁₂(M = Be, Mg, Ca, Sr) are all indirect semiconductors. All the calculated elastic constants of MB₁₂ satisfy the the mechanical stable conditions. The mechanical parameters(i.e., bulk modulus,shear modulus, and Young’s modulus) are derived using the Voigt–Reuss–Hill method. The G/B ratios indicated that the MB₁₂ should exhibit brittle behavior. In addition, the hardness, Debye temperature, universal anisotropic index, and the percentage of anisotropy in compression and shear are also discussed in detail. We hope our results can inspire further experimental study on these boron-rich alkali-metal compounds.     

原子分子在Ni(100)表面吸附的第一性原理研究

本文采用密度泛函理论,结合周期性平板模型,通过对原子H、N、O、S和C,分子CO、N2、NH3、NO,以及自由基CH3、CH、CH2、OH在Ni(100)表面吸附的研究,比较了它们的吸附能,稳定吸附位点,吸附结构及扩散能垒等信息. 这些吸附质与表面结合能力从小到大依次是N2相似文献   

原子分子在Ni(100)表面吸附的第一性原理研究

本文采用密度泛函理论,结合周期性平板模型,通过对原子H、N、O、S和C,分子CO、N2、NH3、NO,以及自由基CH3、CH、CH2、OH在Ni(100)表面吸附的研究,比较了它们的吸附能,稳定吸附位点,吸附结构及扩散能垒等信息.这些吸附质与表面结合能力从小到大依次是N2NH3COCH3NOHOHCH2CNSONCHC.在所有的原子中,O原子倾向于吸附在桥位,而其余的原子则倾向于吸附在空位.除N2之外的分子吸附物(CO、NO、NH3),最佳吸附位点均为四重空位,而N2的最稳定吸附位置为顶位.对于自由基吸附物(CH、CH2、CN、OH)而言,它们倾向于吸附在四重空位,而CH3则稳定吸附在桥位.     

γ-Bi2Sn2O7的水热合成及其可见光区光电响应研究

本文采用水热法制备了γ-Bi2Sn2O7并研究了其在可见光区的光电响应.Bi2Sn2O7的晶体结构和光电响应特性分别用X射线衍射和表面光电压谱进行表征.研究结果表明,合成的Bi2Sn2O7呈现γ相立方结构,通过吸收光谱估算光学带隙为2.67eV,比α-Bi2O3(2.85eV)的光学带隙小.Bi2Sn2O7的光电响应相对于α-Bi2O3在可见光区展现出一定的优势,同时对外加电压有很强的响应.     

Investigation of the growth and optical properties of a Co~(2+)-doped Na_5Lu_9F_(32) single crystal

A 0.1 mol.% CoF_2-doped Na_5Lu_9F_(32)single crystal with high quality in the size of ～φ10 mm×100 mm was grown by the Bridgman method. Three peaks located at 504, 544, and 688 nm and a broad band in the range of 1200–1600 nm centered at 1472 nm were observed in the absorption spectra. The absorption peak position suggests cobalt ions in the divalent state in the grown crystal. Moreover, the cobalt ions are confirmed to locate in the distorted cubic crystal structure. Upon excitation of 500 nm light, a sharp emission peak at 747 nm ascribed to the ~2T_2(H_1) →~4A_2(F) transition was observed for the crystal. The Co~(2+)-doped Na_5Lu_9F_(32)crystal shows a potentially promising material for the application of a passively Q-switched laser operating in the near-infrared range.