NO在稀有金属钇表面的吸附行为

以往的理论在预测六方结构(HCP)金属的表面能时,计算值与实验值存在较大误差.鉴于此,本文首先用一种较为合理的方法精准地预测了稀有金属钇(Y)(0001)面的表面能,计算值(1.141 J/M²)与实验值(1.125 J/M²)吻合的很好.随后,系统研究了NO小分子在Y(0001)面不同位置(空位、桥位和端位)的吸附行为.结果表明:空位(H1)表现出了良好的吸附能力,吸附能超过了5eV,同时N-O键长伸长量超过了24%,此时,NO分子几乎平行地吸附于Y(0001)表面.所有的吸附位置的N-O分子伸长量范围为0.2?-0.42?.这种伸长量明显超过了NO在其它金属表面时的计算结果.     

反铁磁链中Dzyaloshinskii–Moriya机制驱动矢量自旋手征束缚态的研究

Dzyaloshinskii-Moriya(DM)相互作用驱动的矢量自旋手征态,能和声子发生耦合,具备非常丰富的物理现象.本论文以一维反铁磁链中自旋手征-声子耦合模型为基础,研究不同声子环境下,耦合强度对自旋手征动力学演化过程的影响规律.结果表明,对自旋S=1/2的系统,在不同的声子浴(sub-Ohmic(0 1))中,均会在非相干到相干自旋涨落过程中产生无能隙一级相变,其来源是自旋手征束缚态的形成.相变发生的临界自旋-声子耦合强度正比于自旋涨落大小,反比于系统德拜频率.当自旋-声子耦合强度超过其临界值时,自旋手征束缚态的产生将极大地抑制非相干自旋涨落.     

Lu-Eu共掺杂Ga2O3的光电性质的第一性原理计算

宽禁带半导体β-Ga₂O₃因为具有优良的物理化学性能而成为研究热点.本文基于DFT(Density Functional Theory)的第一性原理方法,先采用PBE(Perdew-Burke-Ernzerhof)中的GGA(Generalized Gradient Approximation)和GGA+U(Generalized Gradient Approximation-Hubbard U)的方法计算了本征β-Ga₂O₃,Lu掺杂浓度为12.5%的β-Ga₂O₃及Lu-Eu共掺杂浓度为25%的β-Ga₂O₃结构的晶格常数、能带结构和体系总能量.发现采用GGA+U的方法计算的带隙值更接近实验值,于是采用GGA+U的方法计算了本征β-Ga₂O₃,Lu掺杂的β-Ga₂O₃以及Lu-Eu共掺杂的β-Ga₂O...     

Multiscale Weighted Permutation Entropy Analysis of Schizophrenia Magnetoencephalograms

Schizophrenia is a neuropsychiatric disease that affects the nonlinear dynamics of brain activity. The primary objective of this study was to explore the complexity of magnetoencephalograms (MEG) in patients with schizophrenia. We combined a multiscale method and weighted permutation entropy to characterize MEG signals from 19 schizophrenia patients and 16 healthy controls. When the scale was larger than 42, the MEG signals of schizophrenia patients were significantly more complex than those of healthy controls (p<0.004). The difference in complexity between patients with schizophrenia and the controls was strongest in the frontal and occipital areas (p<0.001), and there was almost no difference in the central area. In addition, the results showed that the dynamic range of MEG complexity is wider in healthy individuals than in people with schizophrenia. Overall, the multiscale weighted permutation entropy method reliably quantified the complexity of MEG from schizophrenia patients, contributing to the development of potential magnetoencephalographic biomarkers for schizophrenia.     

Development of novel flexible black silicon

We report a new type of black silicon: flexible black silicon. A silicon-on-insulator (SOI) wafer is irradiated by automatically scanning a femtosecond laser and then split by etching out the SOI silica middle layer. Large-area, uniform micro spikes on the surface of a very thin flexible silicon layer are obtained. The black silicon shows good flexibility and optical properties. The absorption spectrum of the flexible black silicon is as high as 97% in the visible and insensitive to the change of the incident angle of the light, which makes it a potential good candidate as an absorber for the solar-thermo generator.     

Diode both ends pumped two crystals Tm:YLF laser

In this paper, we report two crystals Tm:YLF laser pumped by a fiber coupled diode laser with total power of 180 W at 792 nm. When the incident power reached up to 117.0 and 37.3 W of the emission wave-length at 1.91 μm was achieved. Through linear fit, the corresponding slope efficiency of 38.5%, optical-to-optical conversion efficiency of 31.9% and the beam quality factor of M ² ∼ 1.1 were obtained, indicating nearly diffraction limited beam propagation. To our best knowledge, this is the best beam quality among the reported paper results under the similar experiments.     

Study on a new green phosphor Ca12Al14O32Cl2: Tb3+ derived from Tb-doped Ca-Al layered double hydroxide

A new green phosphor Ca₁₂Al₁₄O₃₂Cl₂: Tb³⁺ derived from Tb-doped Ca-Al layered double hydroxide (Tb-doped CaAl-LDH) was prepared through phase transition route. The X-ray diffraction measurement results revealed that the Tb-doped CaAl-LDH transformed into Ca₁₂Al₁₄O₃₂Cl₂:Tb³⁺ phase at 600 °C. With temperature varying from 600, 800–1000 °C, the crystallinity of the Ca₁₂Al₁₄O₃₂Cl₂:Tb³⁺ phase gradually improved. Compositional analyses suggested the chemical formula of the Ca₁₂Al₁₄O₃₂Cl₂:Tb³⁺ phase estimated to be Ca₁₂Al_13.52Tb_0.48O₃₂Cl₂. The Ca₁₂Al_13.52Tb_0.48O₃₂Cl₂ phase can be efficiently excited by near ultraviolet light and show strong green emissions attributed to ⁵D₄→⁷F_J (J = 5, 6) transition of Tb³⁺. The present Ca₁₂Al_13.52Tb_0.48O₃₂Cl₂ may be a promising candidate for green phosphor applied in LED.     

Magnetic M<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>O<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript>@N-C as heterogeneous catalysts for the catalytic oxidation of aniline solution with sulfate radicals

Metal nanoparticles have been combined with magnet metal–organic frameworks (MOFs) to afford new materials that demonstrate an efficient catalytic degradation, high stability, and excellent reusability in areas of catalysis because of their exceptionally high surface areas and structural diversity. Magnetic M _x O _y @N-C (M = Fe, Co, Mn) nanocrystals were formed on nitrogen-doped carbon surface by using 8-hydroxyquinoline as a C/N precursor. The Co@N-C, MnO@N-C, and Fe/Fe₂O₃@N-C catalysts were characterized by X-ray diffraction (XRD), Raman, scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), N₂ adsorption/desorption, and X-ray photoelectron spectroscopy (XPS). The catalytic performances of catalysts were thoroughly investigated in the oxidation of aniline solution based on sulfate radicals (SO₄ ^?.) toward Fenton-like reaction. Magnetic M _x O _y @N-C exhibits an unexpectedly high catalytic activity in the degradation of aniline in water. A high magnetic M _x O _y @N-C catalytic activity was observed after the evaluation by aniline degradation in water. Aniline degradation was found to follow the first-order kinetics, and as a result, various metals significantly affected the structures and performances of the catalysts, and their catalytic activity followed the order of Co > Mn > Fe. The nanoparticles displayed good magnetic separation under the magnetic field.

Open image in new window

Graphical Abstract ?

     

2D/3D CFETR真空室电磁计算

基于ANSYS对CFETR真空室简化模型进行了2D/3D电磁分析,得到了真空室磁场强度以及电磁力的分布。分析结果显示2D/3D真空室的磁场强度及电磁力分布基本一致,这表明了可以使用2D模型替代3D模型对未来真空室简化模型进行电磁分析。     

Synthesis and luminescent properties of hexagonal BaZnSiO4:Eu2+ phosphor

A green-emitting phosphor of hexagonal BaZnSiO₄:Eu²⁺ was prepared by a combustion-assisted synthesis method and an efficient green emission from ultraviolet to visible light was observed. The luminescence and crystallinity were investigated by using luminescence spectrometry and X-ray diffractometry. In the hexagonal structure of BaZnSiO₄:Eu²⁺ phosphor, Eu²⁺ ions occupy three different lattice sites by substitution for Ba²⁺ ions. Eu²⁺ ions on Ba (1) and Ba (2) sites gave emissions at about 505 nm while Eu²⁺ ions on Ba (3) sites showed an emission band at 403 nm. The excitation spectrum is a broad band extending from 260 to 465 nm, which matches the emission of ultraviolet light-emitting diodes. The critical quenching concentration of Eu²⁺ in BaZnSiO₄:Eu²⁺ phosphor is about 0.05 mol. The value of the critical transfer distance is calculated as 10.97 Å. The corresponding concentration quenching mechanism is verified to be the electric multipole–multipole interaction. The CIE coordinates of the optimized sample $\mathrm{Ba}_{0.95}\mathrm{ZnSiO}_{4}{:}\mathrm{Eu}_{0.05}^{2+}$ were calculated as (x,y)=(0.172,0.463).