稀有气体二聚体基准集NgD×15构建及其对DFT方法的评价

基准集是训练和评价量子化学计算方法的重要工具,稀有气体二聚体Ng_2作为重要的弱色散体系,目前为止仍没有一个较为完整、精确的基准集,最近Head Gordon研究组发表MGCD84数据库时,其RG10基准集仍沿用了Tang-Toennies经验势.本文首先以He_2为例,证明了在CCSD(T)水平,使用中点键函数{6s6p6d3f2g1h}的aug-cc-pV5Z基组收敛性;并在CCSD(T)/aug-cc-pV5Z-{6s6p6d3f2g1h}水平下,经BSSE均衡校正后,获得了He_2至Rn_2全部同核稀有气体二聚体的15点相互作用势,构建了NgD×15基准集.并以此为标准,重新评价了目前常用的DFT的非局域和色散校正方法.总体上,非局域校正的精度较D3色散校正高,ωB97X-V及ωB97X-rV两种方法是该体系最优性价比的DFT-NL方法.     

碳纳米锥吸附Na的第一性原理计算

本文采用第一性原理计算结合从头算分子动力学的方法,研究了碳纳米锥(CNC)、B和N掺杂碳纳米锥(B-CNC和N-CNC)的稳定性,结果表明CNC、B-CNC和N-CNC均可以稳定存在.在此基础上分别研究了Na原子在CNC、B-CNC和N-CNC上的吸附行为.结果表明：1) Na原子在CNC五元碳环中心顶部位置的吸附最强,吸附能为-2.52 eV. CNC的能隙(Eg)为1.96 eV. 2) B和N掺杂CNC后,B-CNC和N-CNC的导电性均显著增强. 3)与CNC相比,Na原子在B-CNC上的吸附增强,而在N-CNC上的吸附则显著减弱.这表明B-CNC有望作为Na离子电池的负极材料.本文的研究结果对以CNC为负极材料的Na离子电池的研究提供了理论指导.     

一种新的基于频域有限差分方法的小周期有机太阳能电池的光电特性

由MoO₃/Ag/MoO₃ （MAM）组成的多层膜结构非常有希望替代ITO作为有机太阳能电池中的透明阳极.然而,基于MAM结构的有机太阳能电池光吸收能力较弱.为此,引入了一种小周期短节距金属光栅,利用表面等离子激元增强活性层的光吸收.借助于频域有限差分方法求解麦克斯韦方程和半导体方程,探讨了有机太阳能电池结构的光学和电学性质.分析结果表明：与平面结构相比,活性层中的光吸收大大提高;同时,当凹槽宽度为4 nm,能量转换效率提高了49%.相关结果有助于更好地开发和利用无ITO层的有机太阳能电池.     

L波段高功率线极化径向线阵列天线理论分析与数值模拟

 探索了L波段的高功率线极化径向线阵列天线。基于三角形栅格形式实现了径向线圆形平面阵列天线,分析并给出了径向线并联馈电网络,并以同轴馈电的水平单圆环线极化天线为基础,利用径向线并联馈电网络设计出了间距小于一个波长下L波段高功率线极化径向线阵列天线。研究结果表明：这种结构实现径向线阵列天线的线极化辐射是可行的,该天线在中心频率1.57 GHz下,增益为19.97 dBi,轴比为-52.06 dB,反射系数为0.105 2;在1.37～1.77 GHz的频率范围内增益大于18.64 dBi,轴向轴比值小于-46.45 dB。     

一种用于电光开关的高速、高压电脉冲的产生

介绍了一种用于电光开关驱动源的高压超快电脉冲产生技术;电路采用级联的雪崩晶体管串和微波传输线结构,输出阻抗50Ω;在50Ω负载情况下,获得脉冲下降时间为1ns、幅度达到5kV、峰值电压为6.4 kV、幅度和半宽度稳定性优于2％、触发晃动为±15ps、触发延时为30 ns,脉冲峰值电流为128 A的高压高速大电流脉冲.     

两束啁啾脉冲控制下的H+D+光缔合反应研究

从理论上研究了两束啁啾脉冲控制H+D⁺的光缔合反应. 第一束脉冲用来加速碰撞伴的碰撞速度,第二束脉冲用来增加产物HD⁺的产率. 结果表明:第一束脉冲的参数决定了第二束脉冲的优化参数以及产物HD⁺的布居. 产物的布居可以通过调节两束脉冲的延迟时间得到控制. 关键词： 光缔合 +分子')" href="#">HD⁺分子 啁啾脉冲 波包     

Hierarchical nanowires for high-performance electrochemical energy storage

Nanowires are promising candidates for energy storage devices such as lithium-ion batteries, su- per（：apa.citors and lithium-air batteries. However, simple-structured nanowires have some limitations hence the strategies to make improvements need to be explored and investigated. Hierarchical nanowires with enhanced periormanee have been considered as an ideal candidate for energy storage due to the novel structures and/or synergistic properties. This review describes some of the recent progresses in the hierarchical nanowire merits, classification, synthesis and performance in energy storage applieat, ions. Herein we discuss the hierarchical nanowires based on their structural design from three major categories, including exterior design, interior design and aligned nanowire assembly. This review also briefly outlines the prospects of hierarchical nanowires in morphology control, property enhancement and application versatility.     

Progress in superconducting qubits from the perspective of coherence and readout

Superconducting qubits are Josephson junction-based circuits that exhibit macroscopic quantum behavior and can be manipulated as artificial atoms.Benefiting from the well-developed technology of microfabrication and microwave engineering,superconducting qubits have great advantages in design flexibility,controllability,and scalability.Over the past decade,there has been rapid progress in the field,which greatly improved our understanding of qubit decoherence and circuit optimization.The single-qubit coherence time has been steadily raised to the order of 10 to 100μs,allowing for the demonstration of high-fidelity gate operations and measurement-based feedback control.Here we review recent progress in the coherence and readout of superconducting qubits.     

Deep level transient spectroscopy investigation of deep levels in CdS/CdTe thin film solar cells with Te:Cu back contact

Deep levels in Cds/CdTe thin film solar cells have a potent influence on the electrical property of these devices. As an essential layer in the solar cell device structure, back contact is believed to induce some deep defects in the CdTe thin film. With the help of deep level transient spectroscopy (DLTS), we study the deep levels in CdS/CdTe thin film solar cells with Te:Cu back contact. One hole trap and one electron trap are observed. The hole trap H1, localized at E_v+0.128~eV, originates from the vacancy of Cd (V_Cd. The electron trap E1, found at E_c-0.178~eV, is considered to be correlated with the interstitial Cu_i⁼ in CdTe.     

基于频率调制激光驱动的囚禁离子几何相位逻辑门

为了避免激光相位的起伏对几何相位逻辑门保真度的影响, 提出一种基于囚禁离子的量子几何相位逻辑门的新方案。该机制是利用一束频率调制的行波激光场作用于两个囚禁离子上实现的。它的优点有：操作简单,仅需一步就能实现。不灵敏于激光场的相位也不需要对囚禁离子进行个别寻址。