Graphene sheet-encased silica/sulfur composite cathode for improved cyclability of lithium-sulfur batteries

Journal of Solid State Electrochemistry - The “shuttle effect” of polysulfides is a serious issue, resulting in a decrease in the life-cycle of lithium-sulfur (Li-S) batteries. To...     

H2S·HOH or H2O·HSH, which is more stable in the water-hydrogen sulfide complex?

High-level ab initio calculations are carried out to study the relative stability of the two hydrogen bonded structures of water-hydrogen sulfide complex, one with water as the proton donor (A) and the other with hydrogen sulfide as the proton donor (B). The results show that structure A is considerably more stable than B at the correlated level, which is in contrast with previous results obtained from Hartree-Fock calculations.     

Potential energy surfaces for HenNe+ ions: ab initio and diatomics-in-molecule results

The potential energy surface of He2Ne+ has been reinvestigated using a combination of ab initio and diatomics-in-molecule (DIM) calculations. In contrast to the reports of two recent studies the ion is found to have an asymmetric linear He-Ne-He structure, with no barrier to formation from the separated atoms on the ground-state surface. The He-Ne+ bond lengths at the potential minimum are 1.51 and 1.81 A, and the total bonding energy is 0.717 eV. Comparing the He2Ne+ energy to that of HeNe+, the bonding energy for the second helium atom is 0.06 eV, about 10% of that of the first He atom. The saddle point between the two equivalent minima is a symmetric structure, 0.0074 eV above the potential minimum. A symmetric geometry becomes the overall potential minimum if the 2s hole on the Ne is excluded from the reference states of a multireference configuration interaction calculation. A DIM potential was created for the HenNe+ family of ions. The DIM potential is consistent with the asymmetric He2Ne+ ion serving as a core; it predicts a slightly more asymmetric geometry than the ab initio results. Additional helium atoms form five-membered rings around the bonds of the core ion to fill the first shell and then add to the ends of the cluster. The asymmetric core ion and the highly compact structure help to account for the lack of apparent shell structure in the mass spectrometry of HenNe+ clusters. Finally, we recommend that the value De=0.63+/-0.04 eV be adopted for the ground state of HeNe+.     

Counterpoise技术和He-H2O配合物的平衡几何

在得到MP4, SCF的关于总能量及结合能的四个势能面的基础上,着重分析了电子相关作用, 消除基函数超位误差的Counterpoise(CP)技术对van der Waals配合物He-H2O的平衡几何的影响并得到了更精确的平衡几何预测。     

势函数对强激光辐照下原子高次谐波辐射的影响

理论上研究了中红外强激光分别与长程库仑原子和短程势模型原子相互作用产生的高次谐波辐射.发现在相同激光参数条件下,与长程库仑原子的谐波辐射相比,短程原子具有更低的辐射效率,但在高频区域(接近cutoff位置),二者效率相似.通过对谐波辐射的时间频率分析发现,在短程模型原子谐波辐射中,长轨道发挥更重要的作用.利用其产生的高次谐波辐射,可以产生孤立阿秒脉冲.     

Dynamics of strong-field double ionization of H_2 in co-rotating two-color circularly polarized laser fields

Double ionization of H_2 in a co-rotating two-color circularly polarized(TCCP) laser field is theoretically investigated. By changing the ratio of electric field peak amplitudes of the TCCP laser pulses, the double ionization probability as a function of the laser intensity shows a clear knee structure, which is suppressed significantly in the case of the atom. Due to the large spatial range of the electronic initial distribution, with the analysis of classical trajectories of ionized electrons, it is found that the ionization of the electron in the farther distance increases the probability of recollision. Furthermore, the yield of nonsequential double ionization created by the recollision can be enhanced by controlling the amplitude ratio of the TCCP laser field.     

碳包裹纳米（fe，ni）粒子的制备与磁性

采用D113离子交换树脂与Ni2 、Fe2 交换后形成含金属的Fe-Ni/D113前驱体,经热解制备碳包裹纳米FeNi合金粒子。TG分析表明,Fe-Ni/D113的热稳定性要强于D113。XRD、TEM测试结果表明,在400、500、600和700℃热解Fe-Ni/D113均可获得碳包裹纳米FeNi合金粒子,而且纳米FeNi合金粒子的粒径随热解温度的升高而增大。室温磁性能测试结果表明,400℃热解产物具有超顺磁特性,500、600和700℃热解产物的矫顽力Hc均远大于相应的块体金属,并与产物中纳米FeNi合金粒子的尺寸有关;所有热解产物比饱和磁化强度Ms小于相应的块体材料,并随其中纳米合金粒子尺寸的增大而增加。     

(Nd1-xYx)3Fe27.31Ti1.69化合物的结构与磁性研究

制备了(Nd1-xYx)3Fe27.31Ti1.69(0≤x≤0.6)系列化合物,通过X射线衍射和磁性测量等手段研究了它们的结构和磁性.这些化合物均为Nd3(Fe,Ti)29型结构,A2/m空间群.化合物晶胞体积随Y含量增加而单调减少,居里温度Tc随Y含量增加略有降低,说明化合物的居里温度主要由Fe-Fe之间的交换相互作用所决定.温度为5K时,饱和磁化强度Ms随Y含量的增加而单调降低,与一个简单的稀释模型预期结果一致.所得化合物在低温下均发生自旋重取向,自旋重取向温度Tsr随Y含量增加而单调降低,从x=0时的232K减小到x=0.6时的121K.基于磁晶各向异性的研究结果确定了所得化合物的自旋相图.     

265Bh(Z=107)同位素的首次观测

在兰州的重离子加速器上用²⁶Mg离子束轰击²⁴³Am靶,产生了新同位素²⁶⁵Bh.通过观测新同位素²⁶⁵Bh和它的已知子核²⁶¹Db和²⁵⁷Lr之间的α衰变的关联,实现了对新核素的鉴别.实验中使用了一套新建立的具有数个探测器对的转轮收集探测系统.将该系统用于特殊的母–子核搜索模式,从而大大减少了本底.共测得了8个²⁶⁵Bh的α衰变关联事件;同时4个已知核²⁶⁴Bh的衰变关联事件也被鉴别出来.实验测得²⁶⁵Bh的α衰变能量为(9.24±0.05)MeV,半衰期为0.94+0.70–0.31s.     

原子激发态在高频强激光作用下的光电离研究

本文通过数值求解动量空间的三维含时薛定谔方程, 研究了原子高激发态在高频激光脉冲作用下, 在电离阈值附近的光电子能谱和两维动量角分布. 研究结果表明: 在该能量范围内, 单光子电离过程的贡献是最主要的. 体系初态的主量子数可以由光电子能谱峰值的位置来确定; 体系初态的角量子数可以通过光电子的两维动量角度分布确定. 在比较宽泛的参数范围内, 这一规律不随入射激光的强度和脉冲时间宽度的改变而改变, 因此原则上可以利用它对原子的初态进行识别. 此外, 还研究了体系的初态为相干叠加态, 光电子动量谱随着叠加态相对相位的变化规律. 关键词： 阈上电离 激发态 高频激光脉冲 两维动量角度分布