Influence on electron energy loss spectroscopy of the niobium-substituted uranium atom:A density functional theory study

We present the electronic structure and electron energy loss spectroscopy (EELS) for uranium, niobium and U3Nb in which uranium is substituted by niobium. Comparing the electronic structures and optical properties for uranium, niobium and U3Nb, we found that when niobium atom replaces uranium atom in the center lattice, density of state (DOS) of U3Nb shifts downward to low energy. Niobium affects DOS for f and d electrons more than that for p and s electrons. U3Nb is similar to uranium for the electronic energy loss spectra.

Energy-dispersive X-ray Spectroscopy for the Quantitative Analysis of Pyrite Thin Specimens

To explore ways to improve the accuracy of quantitative analysis of samples in the micrometer to nanometer range of magnitudes,we adopted analytical transmission electron microscopy(AEM/EDS)for qualitative and quantitative analysis of pyrite materials.Additionally,the k factor of pyrite is calculated experimentally.To develop an appropriate non-standard quantitative analysis model for pyrite materials,the experimentally calculated k factor is compared with that estimated from the non-standard quantitative analytical model of the instrument software.The experimental findings demonstrate that the EDS attached to a TEM can be employed for precise quantitative analysis of micro-and nanoscale regions of pyrite materials.Furthermore,it serves as a reference for improving the results of the EDS quantitative analysis of other sulfides.

Neutrino energy loss by electron capture on strongly screened iron group nuclei

The influences on the neutrino energy loss rates in iron group nuclei at the same density are investigated in the presence of strong electron screening and in the absence of electron screening. The results show that at a temperature of 15 × 10^9 K, the neutrino energy loss rates which come from the electron capture process for most iron group nuclei decrease no more than 2 orders of magnitude but for the others （such as ^53,55,56,57,58,59,6o Co, ^56,59Ni） they can decrease about 3 orders of magnitude due to strong electron screening （SES）, whereas, at a temperature of 10^9K the neutrino energy loss rates of the most iron group nuclei can be diminished greatly due to the SES. For example, ^61Fe, ^60Fe, and ^62Ni the neutrino energy loss rates decrease about 4, 15 and 16 orders of magnitude and for ^57Cr, ^58Cr, and ^60Cr decrease about 18, 12, and 10 orders of magnitude respectively. According to our calculations the neutrino energy loss rates of nuclei ^58Mn, ^59Mn, ^60Mn, and ^62Mn may decrease about 13 orders of magnitude at a temperature of 10^9 K due to the SES.

Non-ionizing energy loss calculations for modeling electron-induced degradation of Cu(In,Ga)Se_2 thin-film solar cells

The lowest energies which make Cu,In,Ga,and Se atoms composing Cu（In,Ga）Se_2（CIGS） material displaced from their lattice sites are evaluated,respectively.The non-ionizing energy loss（NIEL） for electron in CIGS material is calculated analytically using the Mott differential cross section.The relation of the introduction rate（k） of the recombination centers to NIEL is modified,then the values of k at different electron energies are calculated.Degradation modeling of CIGS thin-film solar cells irradiated with various-energy electrons is performed according to the characterization of solar cells and the recombination centers.The validity of the modeling approach is verified by comparison with the experimental data.

A double toroidal analyzer for scanning probe electron energy spectrometer

An ultra-high vacuum （UHV） compatible electron spectrometer employing a double toroidal analyzer has been de- veloped. It is designed to be combined with a custom-made scanning tunneling microscope （STM） to study the spatially localized electron energy spectrum on a surface. A tip-sample system composed of a piezo-driven field-emission tungsten tip and a sample of highly ordered pyrolytic graphite （HOPG） is employed to test the performance of the spectrometer. Two-dimensional images of the energy-resolved and angle-dispersed electrons backscattered from the surface of HOPG are obtained, the performance is optimized and the spectrometer is calibrated. A complete electron energy loss spectrum covering the elastic peak to the secondary electron peaks for the HOPG surface, acquired at a tip voltage of -140 V and a sample current of 0.5 pA, is presented, demonstrating the viability of the spectrometer.

Geometries, Electronic Structures, and Electron Detachment Energies of Small Boron Sulfide Anions: A Density Functional Theory Investigation

A density functional theory investigation on the geometries, electronic structures, and electron detachment energies of BS, BS2, B（BS）2 and B（BS）3 has been performed in this work. The linear ground-state structures of BS （C∞v, ^1∑^＋） and BS2^- （O∞h, ^1∑g^＋） prove to be similar to the previously reported BO and BO2 with systematically lower electron detachment energies. Small boron sulfide clusters are found to favor the formation of -B=S groups which function basically as a-radicals and dominate the ground-state structures of the systems. The perfect linear B（BS）2^-（D∞h, ^3∑g） and beautiful equilateral triangle B（BS）3^- （D3h,^2A1”） turn out to be analogous to the well-known C2v BH2 and O3h BH3, respectively. The electron affinities of BS, BS2, B（BS）2 and B（BS）3 are predicted to be 2.3, 3.69, 3.00 and 3.45 eV, respectively. The electron detachment energies calculated for BS^-, BS2^-, B（BS）2^-, and B（BS）3^- may facilitate future photoelectron spectroscopy measurements to characterize the geometrical and electronic structures of these anions.

Photon energy response optimization using few-channel spectroscopy dose method for Si-PIN photodetector applied in personal dose equivalent measurements

Si-PIN photodetectors having features such as low cost,small size,low weight,low voltage,and low power consumption are widely used as radiation detectors in electronic personal dosimeters(EPDs).The technical parameters of EPDs based on the Si-PIN photodetectors include photon energy response(PER),angular response,inherent error,and dose rate linearity.Among them,PER is a key parameter for evaluation of EPD measurement accuracy.At present,owing to the limitations of volume,power consumption,and EPD cost,the PER is usually corrected by a combination of single-channel counting techniques and filtering material methods.However,the above-mentioned methods have problems such as poor PER and low measurement accuracy.To solve such problems,in this study,a 1024-channel spectrometry system using a Si-PIN photodetector was developed and fullspectrum measurement in the reference radiation fields was conducted for radiation protection.The measurement results using the few-channel spectroscopy dose method showed that the PER could be controlled within±14%and±2%under the conditions of two and three energy intervals,respectively,with different channel numbers.The PER measured at 0°angle of radiation incidence meets the-29%to+67%requirements of IEC 61526:2010.Meanwhile,the channel number and counts-to-dose conversion factors formed in the experiment can be integrated into an EPD.

ENERGY-LOSS FUNCTIONS DERIVED FROM REELS SPECTRA FOR ALUMINUM

The effective energy loss functions for Al have been derived from differential i nverse inelastic mean free path based on the extended Landau approach. It has be en revealed that the effective energy loss function is very close in value to th e theoretical surface energy loss function in the lower energy loss region but g radually approaches the theoretical bulk energy loss function in the higher ener gy loss region. Moreover, the intensity corresponding to surface excitation in e ffective energy loss functions decreases with the increase of primary electron e nergy. These facts show that the present effective energy loss function describe s not only surface excitation but also bulk excitation. At last, REELS spectra s imulated by Monte Carlo method based on use of the effective energy loss functio ns has reproduced the experimental REELS spectra with considerable success.

Electron Momentum Spectroscopy of Ethanethiol Complete Valence Shell

为 ethanethiol 的完全的原子价 orbitals 的有约束力的精力系列和电子动量分布被二进制代码第一次测量(e， 2e ) 加有约束力的精力在 1200 eV 的冲击能采用非共面的对称的 kinematics 的电子动量光谱学。试验性的结果与用有各种各样的基础的功能的理论和 Hartree Fock 方法设置的密度的理论计算通常一致。在在有约束力的精力光谱的 17.8 eV 的一根可能的卫星线被电子动量光谱学观察并且学习。

Investigation of Structural and Electronic Properties of [Tris(Benzene-1,2-Dithiolato)M]^3-(M = V, Cr, Mn, Fe and Co) Complexes: A Spectroscopic and Density Functional Theoretical Study

In this study, the first raw transition metals from V to Co complexes with benzene-1,2-dithiolate (L2-) ligand have been studied theoretically to elucidate the geometry, electronic structure and spectroscopic properties of the complexes. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) methods have been used. The ground state geometries, binding energies, spectral properties (UV-vis), frontier molecular orbitals (FMOs) analysis, charge analysis and natural bond orbital (NBO) have been investigated. The geometrical parameters are in good agreement with the available experimental data. The metal-ligand binding energies are 1 order of magnitude larger than the physisorption energy of a benzene-1, 2-dthiolate molecule on a metallic surface. The electronic structures of the first raw transition metal series from V to Co have been elucidated by UV-vis spectroscopic using DFT calculations. In accordance with experiment the calculated electronic spectra of these tris complexes show bands at 522, 565, 559, 546 and 863 nm for V3+, Cr3+, Mn3+, Fe3+ and Co3+ respectively which are mainly attributed to ligand to metal charge transfer (LMCT) transitions. The electronic properties analysis shows that the highest occupied molecular orbital (HOMO) is mainly centered on metal coordinated sulfur atoms whereas the lowest unoccupied molecular orbital (LUMO) is mainly located on the metal surface. From calculation of intramolecular interactions and electron delocalization by natural bond orbital (NBO) analysis, the stability of the complexes was estimated. The NBO results showed significant charge transfer from sulfur to central metal ions in the complexes, as well as to the benzene. The calculated charges on metal ions are also reported at various charge schemes. The calculations show encouraging agreement with the available experimental data.

氧化物中存在O2p空穴的典型实验结果和磁性氧化物的O2p巡游电子模型

负二价氧离子具有满壳层价电子结构(2s^(2)2p^(6)).负一价氧离子的价电子结构为2s^(2)2p^(5),相当于存在1个O2p空穴.传统的凝聚态物理和材料化学研究中都假设氧化物中的氧离子全部为负二价离子,在迄今为止的绝大多数研究氧化物磁性和电输运性质的报道中,采用关于磁有序的超交换和双交换作用模型,都没有考虑O2p空穴的影响.然而,许多价电子状态实验证明,在氧化物中存在不可忽略的O2p空穴,即存在不可忽略的负一价氧离子,其占比可达30%或更多.基于这些实验结果,对传统磁有序模型进行改进,英美学者首先进行了探讨,笔者所在课题组与中国科学院物理研究所磁学国家重点实验室合作进行了系统的研究.介绍了相关的典型实验结果和理论模型.

爆后岩石裂隙结构可视化及定量表征方法

爆后岩石破坏特征的定量表征一直是工程爆破领域急需解决的关键问题,爆后岩石裂纹萌生、扩展演化直至贯通的过程是导致岩石破裂的主要原因。为了研究被爆岩石内部裂纹扩展和断裂模式的演化过程,利用工业CT对爆后岩石进行扫描观测,通过图像堆栈矢量化处理构建岩石三维裂隙模型,并对裂纹结构特征参数进行统计分析,定量化表征岩石破坏程度及裂纹扩展情况。结合数值模拟分析爆炸冲击波压力的衰减规律,通过SEM电镜扫描试验研究爆破过程中不同位置岩石的微观形貌特征,对比断口元素成分变化与断裂模式的关联机制。研究结果表明:用等效球体方法对岩体内不同尺度裂隙结构进行统计分析,微裂隙数目多且分布均匀,主裂隙体积大且连通性较好。随着裂隙等效球体直径的增加,裂隙表面积和体积整体上呈上升趋势;三维重构裂隙结构中裂隙率可以表征岩石局部裂纹扩展特征,爆炸近区裂隙率和三维分形维数远大于爆炸中远区的裂隙率和分形维数,说明岩石破裂过程中裂隙扩展演化主要在此阶段进行;相较于爆炸中远区,爆炸近区冲击波压力峰值高且衰减速率慢,使得整个爆破过程岩石微观断裂模式变化较大,大致呈现出由沿晶断裂向穿晶断裂、脆性断裂向塑性破坏的方向进行,非金属元素质量的变化对于各阶段断裂模式转变具有显著影响,断裂模式转变区域非金属元素质量发生明显减小。随着爆破作用的减弱,岩石破裂逐渐趋于无序和紊乱,破裂时断口也不限于解理面和晶粒边界。

馆藏汉代瓦当表面可溶盐的化学组成分析

采用离子色谱仪(IC),扫描电子显微镜-能谱仪(SEM-EDS),X射线衍射仪(XRD)和傅里叶变化显微红外光谱仪(FTIR)等现代分析仪器,对陕西历史博物馆馆藏的汉代瓦当表面可溶盐进行了鉴定,并分析了相关的化学组成。结果表明,瓦当表面可溶盐含有石膏(Ca SO_(4)·2H_(2)O)和有机酸钙盐[Ca_(3)(CH_(3)COO)_(3)Cl(NO_(3))_(2)·6H_(2)O]等成分。

利用质子能损诊断部分电离等离子体靶中的束缚电子密度

部分电离等离子体是惯性约束聚变燃料及天体等离子体中的重要组成部分,该等离子体的输运及流体力学等性质受到束缚电子的显著影响,然而当前基于光谱学的技术手段难以对其进行高精度诊断.本文基于中国科学院近代物理研究所低能离子束与等离子体相互作用实验平台,精确测量了100 ke V质子束穿过部分电离氢等离子体靶后的能损,该能损是质子同靶区内自由电子与束缚电子碰撞共同作用的结果.利用已有的能损理论模型,结合激光干涉诊断获得的自由电子密度信息,最终得到了部分电离氢等离子体靶中沿离子路径上的束缚电子密度,并给出了该等离子体的离化度参数.该离子束诊断技术具有在线、原位、分辨率高等优势,为解决部分电离等离子体内部束缚电子密度的诊断问题提供了新的途径.

智能网联汽车能耗管理系统设计与开发

在智能网联化和软件定义汽车新形势下,江铃汽车对公司平台化产品进行了全面的迭代升级,整车电子控制器部署和软件功能策略复杂度急剧增加。功能策略的复杂度越高就越容易出现车辆馈电导致整车无法启动的情况,整车低压能耗管理面临严峻挑战。设计一套合理的整车低压能量管理体系已是江铃汽车当下必需。文章以节省整车功耗和保障整车不出现车辆馈电目标为导向,从预见性服务、整车能量管理系统、整车模式管理、智能发电系统、智能配电和补电系统五个维度系统性地设计和描述了一套整车低压能耗管理系统,保障和助力江铃汽车智能网联化健康快速发展。

A Clustering-tree Topology Control Based on the Energy Forecast for Heterogeneous Wireless Sensor Networks

How to design an energy-efficient algorithm to maximize the network lifetime in complicated scenarios is a critical problem for heterogeneous wireless sensor networks(HWSN).In this paper, a clustering-tree topology control algorithm based on the energy forecast(CTEF) is proposed for saving energy and ensuring network load balancing, while considering the link quality, packet loss rate, etc. In CTEF, the average energy of the network is accurately predicted per round(the lifetime of the network is denoted by rounds) in terms of the difference between the ideal and actual average residual energy using central limit theorem and normal distribution mechanism, simultaneously. On this basis, cluster heads are selected by cost function(including the energy, link quality and packet loss rate) and their distance.The non-cluster heads are determined to join the cluster through the energy, distance and link quality. Furthermore, several noncluster heads in each cluster are chosen as the relay nodes for transmitting data through multi-hop communication to decrease the load of each cluster-head and prolong the lifetime of the network. The simulation results show the efficiency of CTEF. Compared with low-energy adaptive clustering hierarchy(LEACH), energy dissipation forecast and clustering management(EDFCM) and efficient and dynamic clustering scheme(EDCS)protocols, CTEF has longer network lifetime and receives more data packets at base station.

The phase effect of electronic stopping power

A corrective factor (E,ρ)≤1) dependent on ion energy and mass density of material for energy loss has been introduced into Bethe-Bloch formula, so that the energy deposition process of fast ion penetrating through the allotropic solid films are well discussed with the two-component assumption. An analysis expression of electronic stopping power for different phase structures has been derived from the contribution of "valence" and "core" electrons. The two thirds of inelastic scattering arisen from valence electron was revealed by comparing the theoretical calculation and experimental results on both random and oriented lattice site. The corrective factor representative to the role of inner electrons increases with the projectile energy but decreases with mass density of solids.

Assignment of Photoelectron Spectra of MC2 （M= V, Cr, Fe, and Co）

Hybrid density functional theory （DFT） calculations are performed to study MC2 （M= V, Cr, Fe and Co） clusters in the neutral and anionic charge states. We find that the equilibrium geometries of MC2 and their anions are all cyclic structures with C2v symmetry, which agrees well with the previous theoretical studies. The Mulliken charge and spin populations of MC2 clusters and their anions are also calculated, and it is found that the electron charge transformations from anions to neutral molecules mainly take place on the M atoms. Time-dependent DFT is used to calculate the excited states, and a theoretical assignment for the features in the experimental photoelectron spectrum is given, which are in good agreement with the available experimental data.

High resolution electron energy loss spectroscopy study of the oxidation of Nb(110) surface

NIOBIUM and its oxides are a new kind of materials applied in technical fields, such as catalysis, microelectronics, ceramics and optical glass. In order to understand the surface structure and catalytic activity, much work has been done on the oxidation of niobium. These results indicated that the oxidation process of niobium surface, the distribution and the structure of niobium oxides on the surface are all closely related to the condition of the oxidation process. Due to the high activity of niobium and the complexity of niobium oxide species, up to now there has not been a clear picture of the structure and the forming condition of the niobium oxides. HREELS is a powerful tool to investigate vibrational and structural properties of surface, but the HREELS study of the oxidation of Nb single crystal by O2 has never been reported before. In this note we investigated the oxidation of Nb（110） and the structure and adsorption properties of the oxide film using HREELS, UPS and AES.

Ground State of a Two-Electron Quantum Dot with a Gaussian Confining Potential

We investigate the ground-state properties of a two-dimensional two-electron quantum dot with a Gaussian confining potential under the influence of perpendicular homogeneous magnetic field. Calculations are carried out by using the method of numerical diagonalization of Hamiltonian matrix within the effective-mass approximation. A ground-state behaviour （singlet→triplet state transitions） as a function of the strength of a magnetic field has been found. It is found that the dot radius R of the Gaussian potential is important for the ground-state transition and the feature of ground-state for the Gaussian potential quantum dot （QD）, and the parabolic potential QDs are similar when R is larger. The larger the quantum dot radius, the smaller the magnetic field for the singlet-triplet transition of the ground-state of two interacting electrons in the Gaussian quantum dot.