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.     

基于决策树方法的银行客户信用评估

分析了传统银行客户信用评估方法存在的问题,针对ID3算法存在的不足,提出了一种改进的ID3算法.实验结果表明,改进后的ID3算法分类正确率有所提高,所生成的决策树较为健壮、简洁,可以减少计算代价,提高计算效率.     

3S技术在土地资源管理中的应用

"3S"技术作为当前信息管理的高新技术,在土地资源管理中具有广阔的应用前景。本文在介绍RS,GIS,GPS及"3S"集成的基础上,从土地利用调查、土地利用总体规划、土地利用动态监测、土地资源评价和土地整理五个方面简要阐述了"3S"技术在土地管理中的应用,并展望了"3S"技术在土地管理中的应用前景。     

欠驱动双足步行机器人运动控制与动力学仿真

以欠驱动双足步行机器人为对象,提出一种基于落脚位置控制的运动控制算法,并对其行走控制过程进行动力学仿真。首先基于三维线性倒摆模型(3D-LIPM)控制机器人的落脚位置,建立其行走姿态的虚拟约束,利用有限时间收敛反馈控制器对行走过程进行控制,实现了机器人的动态稳定行走。最后结合MATLAB的符号运算、SIMULINK和虚拟现实技术对其控制过程进行运动学和动力学仿真。实验结果表明控制算法是可行的。     

大运高速公路立体绿化模式探讨

论述了大运高速公路立体绿化的原则,探讨了大运高速公路立体绿化模式。     

生物滴滤塔净化中低浓度H2S气体的挂膜实验研究

本文通过对两种填料处理硫化氢气体的挂膜实验研究,表明挂膜方法、填料性能、温度、PH值、入口浓度等均影响挂膜效果与硫化氢去除率,并且得出陶粒挂膜启动时间比阶梯环快。     

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.