The characteristics for H<Subscript> 2</Subscript><Superscript> +</Superscript>-like impurities confined by spherical quantum dots

The energy spectra of H₂ ⁺-like impurities confined in finite spherical quantum dots have been calculated as a function of the distance between nuclear with different sizes on the basis of effective-mass approximation by linear variational method. B-splines have been used as basis functions, which can easily construct the trial wavefunctions with appropriate boundary and cusp conditions. The quantitative analyses of the partial wave weights for ground state and some low lying states have been done.     

拓扑缺陷的不同分布对单壁碳纳米管电学性能的影响

在紧束缚近似基础上,利用扩展的Su-Schriffer-Heeger(SSH)模型,在实空间研究了在完整的"zigzag"碳纳米管中分别引入5/7,5/6/7,5/6/6/7拓扑缺陷所构成的(9,0)-(8,0),(9,0)-(7,0)和(9,0)-(6,0)三种异质结的电学性能.通过研究表明:这些拓扑缺陷不仅改变碳管的直径,而且支配费米能级附近的电学行为.并计算了(9,0)-(8,0),(9,0)-(7,0)和(9,0)-(6,0)系统的电子态密度,对这3种异质结的能带结构和电子态密度进行了比较.结果表明:五边形和七边形在碳管中分布的不同对碳管电学性能的影响明显不同.因此,可以研制出基于这些异质结的不同的电子器件基元.     

含酮基团对煤焦异相还原NO的影响

基于量子化学密度泛函理论和过渡态理论研究了含酮基团对煤焦异相还原NO的影响及其产物发生氧脱附的微观反应机理。计算结果表明,NO更易于吸附在含酮基团煤焦表面。椅形含酮基团强化了煤焦异相还原NO;锯齿形含酮煤焦表面与NO异相反应决速步能垒值（495.45 kJ/mol）大于锯齿形纯碳基煤焦表面与NO决速步能垒值（331.32 kJ/mol）,基于锯齿形含酮煤焦模型中的氧浓度不在利于NO还原的范围内而不易于NO的还原。中间产物P1在无CO存在情况下,较纯碳基煤焦表面更易于发生氧脱附而产生表面缺陷;在CO存在条件下,含酮煤焦表面为氧脱附过程提供自由活性位点,降低了过程能垒消耗。     

Co3+-Rich Na1.95CoP2O7 Phosphates as Efficient Bifunctional Catalysts for Oxygen Evolution and Reduction Reactions in Alkaline Solution

Implementing sustainable energy conversion and storage technologies is highly reliant on crucial oxygen electrocatalysis, such as the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). However, the pursuit of low cost, energetic efficient and robust bifunctional catalysts for OER and ORR remains a great challenge. Herein, the novel Na-ion-deficient Na_2−xCoP₂O₇ catalysts are proposed to efficiently electrocatalyze OER and ORR in alkaline solution. The engineering of Na-ion deficiency can tune the electronic structure of Co, and thus tailor the intrinsically electrocatalytic performance. Among the sodium cobalt phosphate catalysts, the Na_1.95CoP₂O₇ (NCPO5) catalyst exhibits the lowest ΔE (E_J10,OER−E_J−1,ORR) of only 0.86 V, which favorably outperforms most of the reported non-noble metal catalysts. Moreover, the Na-ion deficiency can stabilize the phase structure and morphology of NCPO5 during the OER and ORR processes. This study highlights the Na-ion deficient Na_2−xCoP₂O₇ as a promising class of low-cost, highly active and robust bifunctional catalysts for OER and ORR.     

Implementing a Two-Photon Three-Degrees-of-Freedom Hyper-Parallel Controlled Phase Flip Gate Through Cavity-Assisted Interactions

Hyper-parallel quantum information processing is a promising and beneficial research field. Herein, a method to implement a hyper-parallel controlled-phase-flip (hyper-CPF) gate for frequency-, spatial-, and time-bin-encoded qubits by coupling flying photons to trapped nitrogen vacancy (NV) defect centers is presented. The scheme, which differs from their conventional parallel counterparts, is specifically advantageous in decreasing against the dissipate noise, increasing the quantum channel capacity, and reducing the quantum resource overhead. The gate qubits with frequency, spatial, and time-bin degrees of freedom (DOF) are immune to quantum decoherence in optical fibers, whereas the polarization photons are easily disturbed by the ambient noise.     

Investigations of the local distortions and EPR parameters for Cu2+ in xNa2O‐(30–x)K2O‐70B2O3 (5 ≤ x ≤ 25 mol%) glasses

The local distortions and electron paramagnetic resonance parameters for Cu²⁺ in the mixed alkali borate glasses xNa₂O‐(30–x)K₂O‐70B₂O₃ (5 ≤ x ≤ 25 mol%) are theoretically studied with distinct modifier Na₂O compositions x. Owing to the Jahn–Teller effect, the octahedral [CuO₆]¹⁰⁻ clusters show significant tetragonal elongation ratios p ~19% along the C₄ axis. With the increase of composition x, the cubic field parameter Dq and the orbital reduction factor k exhibit linearly and quasi‐linearly decreasing tendencies, respectively, whereas the relative tetragonal elongation ratio p has quasi‐linearly increasing rule with some fluctuations, leading to the minima of g factors at x = 10 mol%. The composition dependences of the optical spectra and the electron paramagnetic resonance parameters are suitably reproduced by the linear or quasi‐linear relationships of the relevant quantities (i.e., Dq, k, and p) with x. The above composition dependences are analyzed from mixed alkali effect, which brings forward the modifications of the local crystal‐fields and the electronic cloud distribution around Cu²⁺ with the variation of the composition of Na₂O.     

超声衰减和速度谱测量亚微米乳液的粒径

研究了超声衰减谱法和相速度测量高浓度多分散脂肪两相乳浊液的粒径分布问题.在理论分析基础上,实验测量了多个浓度(2%～20%)脂肪乳试样在2～13 MHz频带下超声衰减和相速度谱,结合反演算法由实验数据计算出乳浊液颗粒的粒径分布,并讨论了相速度法的意义和特点.将原始浓度(20%)下测得粒径分布与消光法在稀释条件下相同试样测量结果作对比,二者比较吻合,表明超声谱法可在无稀释的高浓度条件下作乳浊液粒径分布的表征.     

磁化等离子体光子晶体缺陷态的研究

采用磁化等离子体的分段线性电流密度卷积时域有限差分(PLCDRC-FDTD)算法研究具有单一缺陷层的一维磁化等离子体光子晶体的缺陷模特性. 从频域角度分析得到微分高斯脉冲的透射率,并讨论该光子晶体的缺陷层厚度、位置、周期常数和等离子体参数对其缺陷模的影响. 结果表明,改变位置和周期常数不会影响缺陷模的频率,改变缺陷层的厚度可以增加缺陷模数,改变等离子体参数能同时影响缺陷模的频率和峰值. 关键词： 磁化等离子体光子晶体 光子晶体 缺陷模 时域有限差分法