Correlation between ferromagnetism and defects in MgO nanocrystals studied by positron annihilation

High purity MgO nanopowders were pressed into pellets and annealed in air from 100 to 1400 °C. Variation of the microstructures was investigated by X-ray diffraction and positron annihilation spectroscopy. Annealing induces an increase in the MgO grain size from 27 to 60 nm with temperature increasing up to 1400 °C. Positron annihilation measurements reveal vacancy defects including Mg vacancies, vacancy clusters, microvoids and large pores in the grain boundary region. Rapid recovery of Mg monovacancies and vacancy clusters was observed after annealing above 1200 °C. Room temperature ferromagnetism was observed for MgO nanocrystals annealed at 100, 700, and 1000 °C. However, after 1400 °C annealing, MgO nanocrystals turn into diamagnetic. Our results suggest that the room temperature ferromagnetism in MgO nanocrystals might originate from the interfacial defects.     

Effects of the vacancy point-defect on the refractive index and equation of state (EOS) of LiF at high pressure: A first principles investigation

By the first-principles method, the refractive-index and density of LiF crystal without and with charged Li or F vacancy were calculated within 102 GPa, whose results were used to explore effects of shock-induced vacancy point-defects on its refractive-index and EOS at high pressure. Our data indicate that the calculated refractive-index of a perfect LiF crystal increases more rapidly with increasing pressure than those determined by shock experiments and above ∼50-60 GPa there is also a similar behavior in density-pressure curve. It is found that Li¹⁺ vacancy-induced decreases in refractive-index and density are supposed to be a possible source causing these differences. Our results support that the vacancy-defect concentrations should increase with increasing shock-pressure.     

Synthesis of high performance Li<Subscript>3</Subscript>V<Subscript>2</Subscript>(PO<Subscript>4</Subscript>)<Subscript>3</Subscript>/C cathode material by ultrasonic-assisted sol–gel method

A novel ultrasonic-assisted sol–gel method is proposed to prepare Li₃V₂(PO₄)₃/C cathode material. X-ray diffraction analyses show that both Li₃V₂(PO₄)₃/C(A) synthesized by the ultrasonic-assisted sol–gel method and Li₃V₂(PO₄)₃/C(B) synthesized by a traditional sol–gel method have monoclinic structure. Scanning electron microscopy images indicate that the Li₃V₂(PO₄)₃/C(A) composite has a more uniform morphology than that of the Li₃V₂(PO₄)₃/C(B) composite. In the voltage range of 3.0–4.3 V (vs. Li/Li⁺), the initial specific discharge capacities of the Li₃V₂(PO₄)₃/C(A) and Li₃V₂(PO₄)₃/C(B) samples are 129.8 and 125.9 mAh g⁻¹ at 1C rate (1C = 133 mA g⁻¹), respectively. Furthermore, at 2-C charge/10-C discharge rate, the specific discharge capacity of the Li₃V₂(PO₄)₃/C(A) composite retains 113.2 mAh g⁻¹ after 50 cycles, but the Li₃V₂(PO₄)₃/C(B) composite only presents a capacity of 94.8 mAh g⁻¹.     

Engineering the work function of armchair graphene nanoribbons using strain and functional species: a first principles study

First principles density functional theory calculations were performed to study the effects of strain, edge passivation, and surface functional species on the structural and electronic properties of armchair graphene nanoribbons (AGNRs), with a particular focus on the work function. The work function was found to increase with uniaxial tensile strain and decrease with compression. The variation of the work function under strain is primarily due to the shift of the Fermi energy with strain. In addition, the relationship between the work function variation and the core level shift with strain is discussed. Distinct trends of the core level shift under tensile and compressive strain were discovered. For AGNRs with the edge carbon atoms passivated by oxygen, the work function is higher than for nanoribbons with the edge passivated by hydrogen under a moderate strain. The difference between the work functions in these two edge passivations is enlarged (reduced) under a sufficient tensile (compressive) strain. This has been correlated to a direct-indirect bandgap transition for tensile strains of about 4% and to a structural transformation for large compressive strains at about - 12%. Furthermore, the effect of the surface species decoration, such as H, F, or OH with different covering density, was investigated. It was found that the work function varies with the type and coverage of surface functional species. Decoration with F and OH increases the work function while H decreases it. The surface functional species were decorated on either one side or both sides of AGNRs. The difference in the work functions between one-sided and two-sided decorations was found to be relatively small, which may suggest an introduced surface dipole plays a minor role.     

Spatial distribution of spin polarization in a channel on the surface of a topological insulator

We study the spatial distribution of electron spin polarization for a gate-controlled T-shaped channel on the surface of a three-dimensional topological insulator (3D TI). We demonstrate that an energy gap depending on channel geometry parameters is definitely opened due to the spatial confinement. Spin surface locking in momentum space for a uniform wide channel with Hamiltonian linearity in the wavevector is still kept, but it is broken with Hamiltonian nonlinearity in the wavevector, like that for two-dimensional surface states widely studied in the literature. However, the spin surface locking for a T-shaped channel is broken even with Hamiltonian linearity in the wavevector. Interestingly, the magnitude and direction of the in-plane spin polarization are spatially dependent in all regions due to the breaking of translational symmetry of the T-shaped channel system. These interesting findings for an electrically controlled nanostructure based on the 3D TI surface may be testable with the present experimental technique, and may provide further understanding the nature of 3D TI surface states.     

Magnetoelectrically coupled polariton excitation in a plasmonic crystal composed of nanorod dimers

In this work, the long wavelength optical properties of a plasmonic crystal, composed of gold nanorod dimers arranged parallel, have been studied. Due to the strong coupling between incident light and the oscillation of free electrons inside nanorod dimers, the magnetically induced and/or magnetoelectrically coupled plasmonic polaritons can be excited. A theoretical demonstration has been proposed and coupled equations that show similar profiles to the Huang-Kun equations for ionic crystals have been deduced, indicating the constitutive abnormalities and polaritonic bandgap effect. The analogy between the magnetoelectrically coupled metamaterials and ionic crystals may shed light on physical explanations, as well as constitutive parameter retrieval, for the magnetoelectric metamaterials.     

平行因子分析法在太湖水体三维荧光峰比值分析中的应用

以太湖水样三维荧光光谱数据为例,提出在采用平行因子分析法(PARAFAC)处理后的荧光数据中提取荧光峰强度计算荧光峰比值进行水环境分析评价的方法,较直接在水样原始荧光谱图中获取的荧光峰强度更加准确客观。天然水体中各水样间由于受荧光团复杂多样性等因素的影响,某类荧光物质荧光峰的激发发射波长位置并不是固定不变的,就同一水样而言各类荧光峰之间的相互重叠干扰也将影响到荧光峰强度和位置的准确判断。而在PARAFAC模型各因子中提取相应荧光峰值可以保证各水样间同类荧光物质荧光峰在同一位置又有效减弱同一水样中各类荧光物质荧光峰之间的相互干扰,更加高效准确的利用荧光峰比值进行水环境分析。区域差异性分析时水样因子得分比值的区域变化与原始荧光峰比值变化趋势是一致的。     

Czerny-Turner正交型光栅单色仪的波长校准

研究了Czerny-Turner正交型光栅单色仪的波长校准技术。结合单色仪的结构参数和特点,提出以符合光栅方程的正弦曲线作为仪器出射波长的校准方程,基于最小二乘法原理给出校准方程的拟合残差表达式,由于校准方程的非线性,应用二维Nelder-Mead单纯形法求解拟合残差的待定系数,建立了波长与光栅转角的精确表达式,并通过实验验证了该算法的准确性。结果表明,经过校准的单色仪波长定位精度小于0.1nm,比设计要求提高一个数量级。该方法在Czerny-Turner正交型光栅单色仪的波长校准过程中,应用简单,容易实现,只需稍加修改步进电机的控制程序,即可完成对仪器出射波长的快速实时校准,实用性强。     

一种近红外光谱在线监测新方法及其在中药柱层析过程中的应用

近红外光谱(NIRS)广泛应用于生产过程分析与监测,常需事先建立定量校正或定性判别模型,并需在生产条件变化后调整模型,使用较复杂。本文从相异度和相似度两个对立互补的角度,提出自适应移动窗口标准差法和过程光谱相似度法,并以此为基础建立一种针对生产过程的无需校正模型的简易光谱在线监测方法。论文以中药柱层析过程为例,对监测过程作NIRS自适应移动窗口标准差趋势图和过程光谱相似度趋势图,并通过HPLC离线分析所得的多指标成分含量变化趋势图进行对比验证,发现可用于工艺状况实时监测,指导收集起点、终点、溶液相变点的判断,表明论文提出的方法合理可行。该方法亦可用于紫外/可见、红外、拉曼、荧光等光谱及色谱、质谱等其他过程分析技术。     

正癸烷燃烧反应中OH,CH和C2自由基的瞬态发射光谱

采用ICCD瞬态光谱测量系统和加热激波管,在点火压力2.0atm,点火温度1 100～1 600K,当量比1.0,燃料摩尔分数1.0%条件下,实时测得了正癸烷/氧气/氩气燃烧过程的瞬态发射光谱,光谱范围200～850nm。结果显示燃烧过程中主要发射光谱带归属于小分子中间产物OH,CH和C2自由基,光谱强度的变化反映了燃烧过程中三种自由基浓度的变化历程;正癸烷燃烧过程中光谱强度峰值之比大于同为链烷烃的正庚烷相应OH/CH峰强度之比,揭示出两种链烃燃烧反应机理有较大差异。实验还获得了正癸烷燃烧过程中能显示谱带转动结构的CH和C2高分辨特征发射光谱。实验结果对了解正癸烷燃烧性质和验证正癸烷燃烧反应机理很有意义。