Sc、Ce掺杂CrSi2的电子结构与光学性质的第一性原理

采用基于密度泛函理论的第一性原理赝势平面波方法对Sc、Ce单掺和共掺后CrSi₂的几何结构、电子结构、复介电函数、吸收系数和光电导率进行了计算。结果表明:Sc、Ce掺杂CrSi₂的晶格常数增大,带隙变小。本征CrSi₂的带隙为0.386 eV,Sc、Ce单掺及共掺CrSi₂的禁带宽度分别减小至0.245 eV、0.232 eV、0.198 eV,费米能级均向低能区移动进入价带。由于Sc的3d态电子和Ce的4f态电子的影响,Sc、Ce掺杂的CrSi₂在导带下方出现了杂质能级。掺杂后的CrSi₂介电函数虚部第一介电峰峰值增加且向低能方向移动,说明Sc、Ce掺杂使得CrSi₂在低能区的光跃迁强度增强,Sc-Ce共掺时更明显。Sc、Ce掺杂的CrSi₂吸收边在低能方向发生红移,在能量大于21.6 eV特别是在位于31.3 eV的较高能量附近,本征CrSi₂几乎不吸收光子,Sc单掺和Sc-Ce共掺CrSi₂吸收光子的能力有所增强,并在E=31.3 eV附近形成了第二吸收峰。说明掺杂Sc、Ce改善了CrSi₂对红外和较高能区光子的吸收。在小于3.91 eV的低能区掺杂后的CrSi₂光电导率增加。在20.01 eV<E<34.21 eV时,本征CrSi₂光电导率为零,但Sc、Ce掺杂后的体系不为零,掺杂拓宽了CrSi₂的光响应范围。研究结果为CrSi₂基光电器件的应用与设计提供了理论依据。     

自掺杂SnO2微球的水热合成及其可见光催化性能

本研究采用水热法,以柠檬酸为螯合剂,通过控制n(Sn⁴⁺)/n(Sn²⁺)的数值,合成了由具有丰富氧空位的SnO₂纳米晶体组装成的微球。通过X射线衍射(XRD)、扫描电子显微镜(SEM)、透射电子显微镜(TEM)、傅里叶红外光谱(FT-IR)、X射线光电子能谱(XPS)及UV-Vis漫反射光谱对SnO₂纳米微球进行表征分析,结果表明:在酸性水热条件和柠檬酸的螯合作用下,二氧化锡纳米晶体聚集形成微球;在Sn⁴⁺/Sn²⁺摩尔比例为3:7时,其微球尺寸最小,整体分散性较好;同时适量二价锡离子的掺杂使得该样品氧空位浓度达到最佳,氧空位的存在将使得样品光吸收范围拓展至可见光,因而该样品显示出较强的可见光催化效率,在8 min内完全降解甲基橙。     

Horizontal convection in a rectangular enclosure driven by a linear temperature profile

The horizontal convection in a square enclosure driven by a linear temperature profile along the bottom boundary is investigated numerically by using a finite difference method. The Prandtl number is fixed at 4.38, and the Rayleigh number Ra ranges from107 to 1011. The convective flow is steady at a relatively low Rayleigh number, and no thermal plume is observed, whereas it transits to be unsteady when the Rayleigh number increases beyond the critical value. The scaling law for the Nusselt number Nu changes from Rossby's scaling Nu ～ Ra~(1/5) in a steady regime to Nu ～ Ra~(1/4) in an unsteady regime, which agrees well with the theoretically predicted results. Accordingly,the Reynolds number Re scaling varies from Re ～ Ra~(3/11) to Re ～ Ra~(2/5). The investigation on the mean flows shows that the thermal and kinetic boundary layer thickness and the mean temperature in the bulk zone decrease with the increasing Ra. The intensity of fluctuating velocity increases with the increasing Ra.     

Na、Lu掺杂Mg2Si的电子结构及光学性质的第一性原理计算

采用基于密度泛函理论的第一性原理赝势平面波方法,研究了未掺杂Mg2Si以及Na、Lu掺杂Mg2Si的电子结构和光学性质.计算结果表明:Na掺杂Mg2Si后,费米能级进入价带,呈p型导电;Lu掺杂Mg2Si后,费米能级进入导带,呈n型导电.未掺杂Mg2Si对于能量低于0.5eV的光子几乎不吸收,但Na、Lu掺杂的Mg2Si对于能量低于0.5eV的光子还存在较大的吸收,即Na、Lu掺杂改善了Mg2Si对红外光子的吸收.掺杂后,可见光区的吸收系数与反射率明显减小,这说明掺杂的Mg2Si在可见光区的透过率增大.计算结果为Mg2Si 基光电器件的设计与应用提供了理论依据.     

The first excited single-proton resonance in 15F by complex-scaled Green's function method

The complex-scaled Green's function(CGF)method is employed to explore the single-proton resonance in 15F.Special attention is paid to the first excited resonant state 5/2+,which has been widely studied in both theory and experiments.However,past studies generally overestimated the width of the 5/2+state.The predicted energy and width of the first excited resonant state 5/2+by the CGF method are both in good agreement with the experimental value and close to Fortune's new estimation.Furthermore,the influence of the potential parameters and quadruple deformation effects on the resonant states are investigated in detail,which is helpful to the study of the shell structure evolution.     

碳纳米管的可控长度拾取及导电性分析

拾取指定长度的半导体性碳纳米管对大规模制造碳纳米管场效应管具有重要意义.本文提出了一种利用原子力显微镜探针和钨针对碳纳米管进行可控长度拾取的方法并进行了碳纳米管导电性分析.在扫描电子显微镜下搭建微纳操作系统,针对切割操作过程中原子力显微镜探针、钨针和碳纳米管的接触情况进行了力学建模和拾取长度误差分析.建立了单根金属性碳纳米管、单根半导体性碳纳米管及碳纳米管束与钨针接触的电路模型,推导了接入不同性质碳纳米管后电路的电流电压特性方程.使用原子力显微镜探针对碳纳米管的空间位姿进行调整,控制钨针对碳纳米管上目标位置进行通电切割,同时获取切割电路中的电流电压数据.实验结果表明,本文提出的方法能够有效控制所拾取碳纳米管的长度,增加碳纳米管与原子力显微镜探针的水平接触长度能够减小碳纳米管形变导致的拾取长度误差,建立的电流电压特性方程能够用于分析碳纳米管的导电性.     

Hierarchically Designed Three‐Dimensional Macro/Mesoporous Carbon Frameworks for Advanced Electrochemical Capacitance Storage

Mesoporous carbon (m‐C) has potential applications as porous electrodes for electrochemical energy storage, but its applications have been severely limited by the inherent fragility and low electrical conductivity. A rational strategy is presented to construct m‐C into hierarchical porous structures with high flexibility by using a carbon nanotube (CNT) sponge as a three‐dimensional template, and grafting Pt nanoparticles at the m‐C surface. This method involves several controllable steps including solution deposition of a mesoporous silica (m‐SiO₂) layer onto CNTs, chemical vapor deposition of acetylene, and etching of m‐SiO₂, resulting in a CNT@m‐C core–shell or a CNT@m‐C@Pt core–shell hybrid structure after Pt adsorption. The underlying CNT network provides a robust yet flexible support and a high electrical conductivity, whereas the m‐C provides large surface area, and the Pt nanoparticles improves interfacial electron and ion diffusion. Consequently, specific capacitances of 203 and 311 F g^?1 have been achieved in these CNT@m‐C and CNT@m‐C@Pt sponges as supercapacitor electrodes, respectively, which can retain 96 % of original capacitance under large degree compression.     

Hitting probabilities and the Hausdorff dimension of the inverse images of a class of anisotropic random fields

Let X = {X(t):t ∈ R~N} be an anisotropic random field with values in R~d.Under certain conditions on X,we establish upper and lower bounds on the hitting probabilities of X in terms of respectively Hausdorff measure and Bessel-Riesz capacity.We also obtain the Hausdorff dimension of its inverse image,and the Hausdorff and packing dimensions of its level sets.These results are applicable to non-linear solutions of stochastic heat equations driven by a white in time and spatially homogeneous Gaussian noise and anisotropic Guassian random fields.     

中空介孔SiO2纳米球的制备、改性及其对Al3+荧光识别研究

中空介孔SiO2由于中空多孔的结构而常用作功能材料的基底.将中空介孔SiO2进行官能团修饰,并应用为荧光传感材料是中空介孔SiO2一个重要的研究领域.本论文采用聚丙烯酸(PAA)为中空模板,聚醚F127为造孔剂,正硅酸乙酯(TEOS)为硅源,氨水为催化剂在乙醇体系中制备了中空介孔SiO2纳米球.系统研究了搅拌速度和聚醚F127引入量对中空介孔SiO2纳米球形貌及比表面积的影响.通过透射电镜、N2-等温吸附脱附曲线等表征说明该合成方法具有很好的普适性,通过调节F127的引入可以实现对比表面积的有效控制.通过氨基化、席夫碱反应进行荧光修饰,进一步研究表明荧光修饰后的中空介孔SiO2纳米球在水溶液中能够实现对Al3+的有效检测,检测限为1.19×10 -7M.     

石英相二氧化硅纳米管的制备及其对Pb2+的吸附行为研究

本文采用纯化的海泡石作为硅源,在不需要模板和煅烧工艺的条件下,制备出了石英相的硅纳米管(SNTs),并对获得样品进行了XRD、FTIR和SEM等表征.制得的SNTs具有40~50 nm外径,管腔直径为10~15 nm,长度为20~100 μm.此外,研究了SNTs对于Pb2+的吸附行为.结果表明,Pb2+吸附量随初始Pb2+浓度,吸附时间,温度和溶液pH值(<5)增加而增加.在溶液pH为5时,SNTs对于Pb2+的吸附平衡的吸附焓(ΔH)和熵变(ΔS)分别为6.28 kJ/mol和69.8 J/mol· K.