Fe,Co,Ni掺杂石墨烯表面吸附C_2H_4的第一性原理研究

基于密度泛函理论(DFT)的广义梯度近似(GGA),本文对本征石墨烯以及掺杂Fe,Co,Ni石墨烯的几何结构和电子性质进行了优化计算,并计算了C_2H_4在本征石墨烯以及掺杂石墨烯表面的吸附过程,讨论了体系的吸附能、稳定性、DOS及掺杂对键长的影响.结果表明C_2H_4在本征石墨烯B位的吸附和掺杂石墨烯的吸附为化学吸附,在本征石墨烯T和H位的吸附为物理吸附;掺杂后石墨烯的比表面积增大,与本征石墨烯相比,掺杂使费米能级附近的态密度积分显著提高,表明掺杂石墨烯的电导性会发生变化,从而影响对C_2H_4的气敏度..C_2H_4在Fe、Co、Ni分别掺石墨烯的最佳吸附位为T位、H位和B位;掺杂Fe,Ni后体系的吸附能力显著提高,且掺杂Ni时体系的吸附能力最好.     

A coupled-channel lattice study of the resonance-like structure Zc(3900)

In this exploratory study, near-threshold scattering of D and \begin{document}$\bar{D}^*$\end{document} meson is investigated using lattice QCD with \begin{document}$N_f=2+1+1$\end{document} twisted mass fermion configurations. The calculation is performed in the coupled-channel Lüscher finite-size formalism. The study focuses on the channel with \begin{document}$I^G(J^{PC})=1^+(1^{+-})$\end{document} where the resonance-like structure \begin{document}$Z_c(3900)$\end{document} was discovered. We first identify the two most relevant channels and the lattice study is performed in the two-channel scattering model. Combined with the two-channel Ross-Shaw theory, scattering parameters are extracted from the energy levels by solving the generalized eigenvalue problem. Our results for the scattering length parameters suggest that for the particular lattice parameters that we studied, the best fit parameters do not correspond to the peak in the elastic scattering cross-section near the threshold. Furthermore, in the zero-range Ross-Shaw theory, the scenario of a narrow resonance close to the threshold is disfavored beyond the 3\begin{document}$\sigma$\end{document} level.     

On hydrodynamic phase field models for binary fluid mixtures

Two classes of thermodynamically consistent hydrodynamic phase field models have been developed for binary fluid mixtures of incompressible viscous fluids of possibly different densities and viscosities. One is quasi-incompressible, while the other is incompressible. For the same binary fluid mixture of two incompressible viscous fluid components, which one is more appropriate? To answer this question, we conduct a comparative study in this paper. First, we visit their derivation, conservation and energy dissipation properties and show that the quasi-incompressible model conserves both mass and linear momentum, while the incompressible one does not. We then show that the quasi-incompressible model is sensitive to the density deviation of the fluid components, while the incompressible model is not in a linear stability analysis. Second, we conduct a numerical investigation on coarsening or coalescent dynamics of protuberances using the two models. We find that they can predict quite different transient dynamics depending on the initial conditions and the density difference although they predict essentially the same quasi-steady results in some cases. This study thus cast a doubt on the applicability of the incompressible model to describe dynamics of binary mixtures of two incompressible viscous fluids especially when the two fluid components have a large density deviation.     

A pre-organized monomer-reservoir strategy to prepare multidimensional phosphorescent organoplatinum nanocrystals and suprastructures

The preparation of multidimensional nano-and microstructures,in particular suprastructures with well-defined morphology and bright emissions,is a challenging task in supramolecular assembly.For this purpose,a new type of amphiphilic diplatinum complexes is presented as an excellent building block to assemble into highly phosphorescent nanofibers by supramolecular Pt…Pt interactions.These organoplatinum supramolecular fibers are further used as a pre-organized monomer reservior for the metal ion-triggered post-transformation into crystalline nanoneedles,nanorods,nanobunches,microplates,and microflowers with controllable morphology and bright phosphorescence.A reverse transformation of the obtained nanorods into nanofibers is demonstrated with the aid of ethylenediamine tetraacetic acid.In contrast,the direct treatment of diplatinum complexes with different metal ions fails to give well-defined nano and microstructures,suggestive of the pre-organized role of nanofibers for the morphological transformation.Preliminary applications of these nano-and suprastructures in sensing temperature and organic vapours by emission signal changes are demonstrated.In contrast to the conventional hierarchical assembly,the pre-organized monomer-reservoir strategy disclosed in this study offers a versatile method for the synthesis of organic nano and suprastructures with multidimensional morphology and controllable emission properties.     

激光诱导光栅技术测量磁性液体的热扩散系数

在室温和常压下采用激光诱导光栅技术实验测量不同体积分数的磁性液体的热扩散系数,体积分数分别为5%,6%,7%,8%,9%和10%。由于在磁性液体薄片上的升温非常小以及毫秒级的测量时间,自由对流所产生的影响可以忽略不计。用激光诱导光栅技术测的数据与已有文献中的实验数据比较吻合,从而说明该技术在磁性液体的热扩散测量上是可行的。     

Preparation and photocatalytic properties of silver nanoparticles loaded on CNTs/TiO2 composite

In this study, new nanoscale photocatalyst based on silver and CNTs/TiO₂ was successfully prepared by photoreduction method. The prepared Ag-CNTs/TiO₂ was characterized by TEM, XRD and XPS. The photocatalytic activity was also evaluated by photocatalytic degradation of Reactive Brilliant Red X-3B dye. The results indicated that the photocatalytic efficiency of CNTs/TiO₂ increased in the presence of Ag nanoparticles and the photocatalysis reaction followed a first order kinetics. The kinetic constant of Ag-CNTs/TiO₂ for dye degradation was nearly 1.2 times than that of CNTs/TiO₂, which indicated decorating Ag nanoparticles on CNTs/TiO₂ could enhance the photocatalytic ability.     

120 W high repetition rate Nd:YVO<Subscript>4</Subscript> MOPA laser with a Nd:YAG cavity-dumped seed laser

A master oscillator power amplifier (MOPA) system in which the output from an end-pumped Nd:YAG oscillator cavity dumped at 500 kHz is scaled up by a four-stage Nd:YVO₄ amplifier is reported. Decrease in extraction efficiency of the amplifier chain with crystals different from that in the oscillator was analyzed. With the 5.4 W seed output, 118 W of power was extracted from the amplifier chain at the pump power of 345 W, with an extraction efficiency of 34.2% and an overall optical–optical efficiency of 30.9% for the MOPA system. The beam quality factors were measured as M _x ²=1.45 and M _y ²=1.59 in two orthogonal directions, respectively.     

Polarized spectral properties of Pr3+ ions in NaGd(MO4)2 crystal

A Pr³⁺:NaGd(MoO₄)₂ single crystal has been grown by the Czochralski method. The polarized absorption spectra, polarized fluorescence spectra, and fluorescence decay curves of the crystal were measured at room temperature. The Judd–Ofelt intensity parameters Ω _t,q (t=2,4,6) and the spectroscopic parameters related to the ³ P ₀ and ¹ D ₂ multiplets were obtained and analyzed. The decay mechanisms for the ³ P ₀ and ¹ D ₂ multiplets were also discussed.     

碱土金属Be 、Mg 、Ca掺杂磷团簇结构演变规律与光谱性质研究

采用第一性原理在B3LYP\6-311G水平上对MnPm（n=1～2, m=1～10）（M=Be 、Mg 、Ca）团簇进行几何构型优化和频率分析,得到团簇各个尺寸的基态结构,结果表明,在m+n=5～6时锥体结构居多,相应的稳定性要高于同尺寸其他构型,m+n>6时,基态结构中出现四元环和五元环。裂化能和二阶能量差分计算结果表明,MPm（m=1～10）团簇在m=2时同时获得局域的最大值, Be2Pm（m=1～10）团簇幻数结构呈现规则的奇偶振荡。Be掺杂P团簇稳定性高于同尺寸的Mg 、Ca掺杂,与Mg 、Ca相比Be原子更易于与P原子结合。稳定结构团簇红外和拉曼光谱显示,高频段MP2团簇红外和拉曼活性较强,Mg2P2, Ca2P2团簇红外谱主峰在高频段出现,与拉曼活性谱主峰相反。     

Coupling-induced excitation of a forbidden surface plasmon mode of a gold nanorod

Using the finite-difference time-domain (FDTD) method, we simulate the coupling between a gold nanorod and gold nanoparticles with different plasmonic resonant frequencies/volumes as well as that between the nanorod and a dielectric nanosphere. The influences of coupling with different nanoparticles on the excitation of a forbidden longitudinal surface plasmon mode of the nanorod under normal incidence are investigated. It is found that the cause of this excitation is the broken symmetry of the local electric field experienced by the nanorod resulting from the charge pileup on the other nanoparticle. This result is valuable for understanding the near-field optical characterization of plasmonic metal nanoparticles. Supported by the National Natural Science Foundation of China (Grant Nos. 10821062 and 10804004), the National Basic Research Program of China (Grant No. 2007CB307001), and the Specialized Research Fund for the Doctoral Program of Higher Education (Grant No. 200800011023) Contributed by GONG QiHuang