Influence of binding energies of electrons on nuclear mass predictions

Nuclear mass contains a wealth of nuclear structure information, and has been widely employed to extract the nuclear effective interactions. The known nuclear mass is usually extracted from the experimental atomic mass by subtracting the masses of electrons and adding the binding energy of electrons in the atom. However,the binding energies of electrons are sometimes neglected in extracting the known nuclear masses. The influence of binding energies of electrons on nuclear mass predictions are carefully investigated in this work. If the binding energies of electrons are directly subtracted from the theoretical mass predictions, the rms deviations of nuclear mass predictions with respect to the known data are increased by about 200 ke V for nuclei with Z, N 8. Furthermore, by using the Coulomb energies between protons to absorb the binding energies of electrons, their influence on the rms deviations is significantly reduced to only about 10 ke V for nuclei with Z, N 8. However, the binding energies of electrons are still important for the heavy nuclei, about 150 ke V for nuclei around Z = 100 and up to about 500 ke V for nuclei around Z = 120. Therefore, it is necessary to consider the binding energies of electrons to reliably predict the masses of heavy nuclei at an accuracy of hundreds of ke V.     

Computational studies on two novel energetic nitrogen‐rich compounds based on tetrazolone

Two novel energetic nitrogen‐rich compounds 1,4‐diaminotetrazol‐5‐one ( DATO ) and 1,4‐dinitrotetrazol‐5‐one ( DNTO ) were proposed first and studied by quantum chemistry method with B3LYP/6‐31G* level of theory. The optimized geometry, IR predicted spectrum and thermochemical parameters, frontier molecular orbitals and molecular electrostatic potential were calculated for inspecting the electronic structure, molecular stability and chemical reactivity. The important macroscopic properties including density, enthalpy of formation, detonation parameters and impact sensitivity have been predicted as well. As a result, two designed compounds DATO and DNTO possess positive enthalpy of formation (395.79 and 342.77 kJ/mol), impressive detonation parameters (D = 8.80 km/s, P = 33.69 GPa; D = 8.89 km/s, P = 34.98 GPa) superior to the remarkable explosive RDX, acceptable sensitivities and might be promising candidates of energetic materials. Copyright © 2015 John Wiley & Sons, Ltd.     

Ga1-xAlxAs/GaAs光阴极光谱响应向短波延伸的机理分析和实验研究

为了实现光阴极光谱响应向短波延伸，分析了Ga1-xAlxAs/GaAs三代微光光阴极光谱响应向短波延伸的机理，提出了准禁带宽度的概念，讨论了Ga1-xAlxAs的禁带宽度随铝组份x值的增加而逐渐变宽的变化规律，计算了不同铝组份下光阴极光谱响应的短波限。通过提高光阴极材料的铝组份，做出了宽光谱响应像管，并给出了相应的光谱响应曲线。通过与标准三代微光像管光谱响应对比，发现：所得光谱响应曲线不仅向短波方向得以延伸，而且理论设计与实验结果吻合很好。     

大功率高温超导滤波器的设计与功率测试

本文在双面YBCO高温超导薄膜上设计并制备了两节大功率超导滤波器,根据滤波器功率承载能力与最大电流密度之间的关系,减小电流密度和分散电流密度的分布是提高功率承载能力的关键.本文采用增加超导谐振器尺寸、优化几何结构及改进馈线耦合方式的方法,设计了两节2 GHz频段梭型谐振器结构的滤波器.设计及测量结果显示了馈线结构及谐振器几何尺寸优化程度对超导滤波器功率承载能力有不同程度的影响,说明了在大功率超导滤波器设计中应选用无结点间隙耦合式馈线以抑制电流密度的聚集.采用优化后的谐振器结构制备的梭型两节超导滤波器经测试功率承载能力为2 W.超导滤波器的尺寸为25×12 mm LaAlO3基片,中心频率2.022 GHz,相对带宽为2.4%.同时给出了超导滤波器功率测试的结构和方法.     

Suppression of thermoelastic damping in MEMS beam resonators by piezoresistivity

Microelectronic mechanical (MEM) beam resonators with high quality factors are always preferred in practical applications. As one of the damping sources, thermoelastic damping (TED) caused by irreversible heat flows is usually considered as an upper limit of the overall damping effect. A new method is proposed in this work to compensate TED by taking advantage of the piezoresistive effect. Such a method is implemented by applying an electrostatic field along the beam length with a negative piezoresistive coefficient. During a resonance, the stretched part of the beam generates a higher electrical power density and thus a higher temperature, while the compressed region leads to a lower temperature. Such a temperature distribution is opposite to the temperature change caused by the thermoelastic effect. The working principle is described by a set of coupled differential equations, which are subsequently solved by the finite element method. The result indicates that the TED in the beam resonators can be completely compensated when the strength of electrical field is tuned to a critical value, namely CEF. The value of the CEF is further analyzed by a series of parametric studies on various material properties and geometric factors.     

Roles of γ-Fe2O3 in fly ash for mercury removal: Results of density functional theory study

First-principle calculations based on density function theory (DFT) are used to clarify the roles of γ-Fe₂O₃ in fly ash for removing mercury from coal-fired flue gases. In this study, the structure of key surface of γ-Fe₂O₃ is modeled and spin-polarized periodic boundary conditions with the partial relaxation of atom positions are employed. Binding energies of Hg on γ-Fe₂O₃ (0 0 1) perfect and defective surfaces are calculated for different adsorption sites and the potential adsorption sites are predicted. Additionally, electronic structure is examined to better understand the binding mechanism. It is found that mercury is preferably adsorbed on the bridge site of γ-Fe₂O₃ (0 0 1) perfect surface, with binding energy of −54.3 kJ/mol. The much stronger binding occurs at oxygen vacancy surface with binding energy of −134.6 kJ/mol. The calculations also show that the formation of hybridized orbital between Hg and Fe atom of γ-Fe₂O₃ (0 0 1) is responsible for the relatively strong interaction of mercury with the solid surface, which suggests that the presently described processes are all noncatalytic in nature. However, this is a reflection more of mercury's amalgamation ability.     

5种丹参主要成分及微结构的检测及综合表征

利用X射线荧光(XRF)、粉末X射线衍射(PXRD)和傅里叶变换红外光谱(FTIR)分析技术,对安国栽培的5个不同种质丹参主要成分及微结构检测,对各样品中多种元素种类及含量、晶体及非晶体成分以一套综合特征图的方式对其表征;该谱将同种属不同种质丹参中的共有成分和细微差异之处给与直观地描述。3种技术共有制样简单,测定速度快,再现性和客观性好的特点;可用于药材优良品种的选育、中药材GAP种植条件的指导、药材产地特征、主要成分及微结构的检测及表征、质量稳定性的控制及真伪鉴别。     

一维函数光子晶体的研究

本文提出一种新型函数光子晶体, 其折射率是空间位置函数. 由费马原理, 我们给出光在一维、 二维和三维函数光子晶体中的运动方程, 以及一维函数光子晶体的色散关系、 带隙结构和透射率, 再利用传输矩阵理论研究函数光子晶体周期数、 入射角和介质层的厚度等对透射率和禁带结构的影响, 计算发现通过选择不同的折射率空间分布函数, 可以得到比传统光子晶体更宽或更窄的禁带结构. 这样为我们设计不同带隙结构的光子晶体提供理论依据.     

Fabrication and surface enhanced Raman spectroscopy of single Au@SiO2 dimers linked by benzenedithiol

Metal nanoparticle dimers with controllable gap distance have attracted considerable attention because of their promising application in plasmonics. Generally, gaps with nanometer or subnanometer dimensions generate localized surface plasmon resonance (LSPR) coupling effect, thus contributing to a strong electromagnetic field for improving surface enhanced Raman scattering (SERS) effect. Here, we developed a facile approach to fabricate Au@SiO₂ dimers through the steric hindrance effect, in which the SiO₂ shell functioned as a block and a rigid dithiol molecule was employed as linker. The thickness of the SiO₂ shell played a critical role in improving the yield of dimers. The dimerization efficiency increased significantly as the shell thickness decreased to ~1 nm. When 1,4‐benzenedithiol was used as linker molecule, the yield of dimers was ~30%. Few dimers were obtained when mecaptobenzonic acid was used as linker. A thicker shell is associated with a low yield of dimer, whereas a thinner shell resulted in the formation of multimers and linear structures. The low number of linker molecules on the exposed area of monodisperse single nanoparticles and the lack of LSPR coupling effect (‘hot spots’) resulted in the disappearance of SERS signals of the linkers. The estimated SERS enhancement factor was about eight fold because of the strong coupling effect in the gap of the dimer with the distance of the dithiol molecular length. From the above results, SERS combined with SEM could be developed into powerful tools for monitoring the formation of dimers and positioning of single dimers. It may aid the control of assembly of Au nanoparticles and in probing key issues about SERS enhancements. Copyright © 2015 John Wiley & Sons, Ltd.     

Enhanced luminescence of Tb by efficient energy transfer from Ce in Sr2B5O9Cl host

Ce³⁺ and Tb³⁺ co-doped Sr₂B₅O₉Cl phosphors with intense green emission were prepared by the conventional high-temperature solid-state reaction technique. A broad band centered at about 315 nm was found in phosphor Sr₂B₅O₉Cl: Ce³⁺, Tb³⁺ excitation spectrum, which was attributed to the 4f-5d transition of Ce³⁺. The typical sharp line emissions ranging from 450 to 650 nm were originated from the ⁵D₄ → ⁷F_J (J = 6, 5, 4, 3) transitions of Tb³⁺ ions. The photoluminescence (PL) intensity of green emission from Tb³⁺ was enhanced remarkably by co-doping Ce³⁺ in the Tb³⁺ solely doped Sr₂B₅O₉Cl phosphor because of the dipole-dipole mechanism resonant energy transfer from Ce³⁺ to Tb³⁺ ions. The energy transfer process was investigated in detail. In light of the energy transfer principles, the optimal composition of phosphor with the maximum green light output was established to be Sr_1.64Ce_0.08Tb_0.1Li_0.18B₅O₉Cl by the appropriate adjustment of dopant concentrations. The PL intensity of Tb³⁺ in the phosphor was enhanced about 40 times than that of the Tb³⁺ single doped phosphor under the excitation of their optimal excitation wavelengths.