Ab initio study of the effects of Ag/Mn doping on the electronic structure of LiFePO_4

Based on density functional theory (DFT) of the first-principle for the cathode materials of lithium ion battery, the electronic structures of Li(Fe1-xMex)PO4 (Me = Ag/Mn, x = 0―0.40) are calculated by plane wave pseudo-potential method using Cambridge serial total energy package (CASTEP) program. The calculated results show that the Fermi level of mixed atoms Fe1-xAgx moves into its conduction bands (CBs) due to the Ag doping. The Li(Fe1-xAgx)PO4 system displays the periodic direct semiconductor characteristic with the increase of Ag-doped concentration. However, for Fe1-xMnx mixed atoms, the Fermi level is pined at the bottom of conduction bands (CBs), which is ascribed to the interaction be-tween Mn(3d) electrons and Fe(4s) electrons. The intensity of the partial density of states (PDOS) near the bottom of CBs becomes stronger with the increase of Mn-doped concentration. The Fermi energy of the Li(Fe1-xMnx)PO4 reaches maximum at x = 0.25, which is consistent with the experimental value of x = 0.20. The whole conduction property of Mn-doped LiFePO4 is superior to that of Ag-doped LiFePO4 cathode material, but the structural stability is reverse.     

Theoretical study on the lithium bond interaction of furan homologues C_4H_4Y (Y=O, S) with LiCH_3 via DFT and MP2

The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y (Y=O, S) and CH3Li have been calculated at the B3LYP/6-311 G** and MP2/6-311 G** levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10—Li14 bond lengths increased obviously but the blue-shift of C10—Li14 stretching frequency occurred after formed complexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibrational energy corrections of complexes I―III is ?45.757, ?35.700 and ?39.107 kJ·mol?1, respectively. The analyses on the combining interaction with the atom-in-molecules theory (AIM) also showed that a relatively strong lithium bond interaction presented in furan homologues C4H4Y---LiCH3 systems. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the com- plex I is formed with n-σ type lithium bond interaction between C4H4O and LiCH3, complex II is formed with π-s type lithium bond interaction between C4H4O and LiCH3, and complex III is formed with π-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively.     

构建健康网络平台的策略

阐述了当前互联网发展的状况及存在的问题,提出了构建健康网络平台的策略。     

作为生物探针的噻唑橙类化合物的合成及光谱性质研究

以6-甲基-2-氨基苯并噻唑为原料,合成了噻唑橙染料的一个衍生物,并比较了它与其他两种噻唑橙类染料的光谱性质,讨论了取代基的引入对于染料光谱性质的影响.结果表明,与噻唑橙相比,在分子中引入甲基后,染料的最大吸收波长发生红移;与蛋白结合后最大吸收波长红移,荧光最大波长蓝移.     

射频溅射金属前驱体硫化法制备的Cu2ZnSnS4薄膜

采用射频溅射技术沉积Cu／Sn／Zn金属前驱体叠层结合硫化技术在玻璃衬底上成功制备了Cu2ZnSnS4薄膜。X-射线衍射分析表明，通过优化制备条件可以获得单一黝锡矿结构且具有（221）择优取向的Cu2ZnSnS4薄膜。霍尔效应和紫外可见透过谱测量表明，样品的薄膜电阻、吸收系数和光学带隙分别达到0．073Ω·cm，10^4cm^-1和1．53eV，具有适合作为薄膜太阳电池吸收层应用的可能性。     

The concentration quenching characteristics of ~5D_3-~7F_J and ~5D_4-~7F_J (J=0―6) transitions of Tb~(3 ) in YBO_3:Tb~(3 ) phosphor

The photoluminescence quenching behaviors of 5D3-7FJ and 5D4-7FJ (J = 0―6) transitions of Tb3 in YBO3:Tb under 130―290 nm excitation were systematically investigated. The results revealed that the quenching concentrations of both 5D3-7FJ and 5D4-7FJ transitions of Tb3 in YBO3:Tb were mainly de-pendent on excitation wavelength. Particularly,the quenching concentrations of 5D4-7FJ transitions of Tb3 under 130―290 nm excitation were correlated with excitation bands of YBO3:Tb. The quenching concentrations of 5D3-7FJ transitions remained at low concentration (2%) under 186―290 nm excitation and then increased gradually with energy of incoming excitation photon when excited at 130―186 nm. This dependence should be involved in their excitation mechanisms and quenching pathway in particular excitation region.     

移动IPV6中的DoS和DDoS攻击分析与对策

移动IPv6由于其移动性要求而引起了一系列新的安全问题.本文着重对移动IPv6的返回路由性过程的算法进行了分析,指出该算法导致DoS和DDoS攻击的原因,并根据此过程中的攻击特性提出了一种增强的返回路由过程来防御攻击的措施.     

W_(18)Cr_4V钢真空油淬白亮层、熔化层形成原因的试验研究

W_(18)Cr_4V钢真空加热油淬后,表面出现白亮层和熔化层等异常现象。本文利用金相显微镜,显微硬度计、扫描电子显微镜和电子探针等手段对白亮层和熔化层进行了分析研究。试验表明,白亮层、熔化层均是真空油淬增碳的结果。本文对白亮层、溶化层形成原因进行了比较深入的分析探讨提出了产生白亮层必须同时具备的三个条件。     

流动注射化学发光增强法测定酪氨酸

在Na2CO3-NaHCO3介质中,酪氨酸对Luminol-K3Fe(CN)6化学发光体系有很强的增敏作用.据此建立了流动注射化学发光增强法测定酪氨酸的方法.发光信号的增强值(ΔI)与酪氨酸的浓度在5.0×10-5～4.0×10-7mol/L的范围内呈良好的线性关系,检出限为1×10-7mol/L(S/N=3),对于1.0×10-6mol/L的酪氨酸测定相对标准偏差为2.4%(N=11).该法用于测定医用氨基酸注射液中的酪氨酸,结果令人满意.     

基于Nexperia数字多媒体平台的设计与实现

设计并实现了以Nexperia PNX1300 Series媒体处理器为核心，集视频、音频、通信、图象和控制为一体的数字多媒体平台，它具有高性能的实时数字信号处理能力，是数字多媒体编解码标准的算法研究与实现的理想平台，实验证明，数字多媒体平台是一个性能卓越、功能强大的实时信号采集与处理系统，完全满足数字多媒体实时处理的需要，它将MPEG-4的视频压缩技术与流媒体技术结合，具有广泛的应用前景。