碳硼烷桥连噻吩化合物结构和二阶非线性光学系数的DFT计算

采用密度泛函理论(DFT)B3LYP方法,计算分析了7个以碳硼烷和苯环为桥连基团化合物的非线性光学(NLO)特征,结果表明:桥连基团的体积越大,对提高极化率的值越有利;分子桥连部分的电子离域性以及分子的几何构型对二阶NLO系数有重要影响,电子跃迂时的电荷转移程度对二阶NLO性质有较大贡献.通过分析分子的电子光谱和对应的...     

Structure elucidation and complete NMR spectral assignment of an unusual aromatic monacolin analog from Monascus purpureus-fermented rice

One unusual aromatic monacolin analog, monacophenyl, was isolated from the ethanolic extract of Monascus purpureus-fermented rice. Its structure was completely and unambiguously assigned by one- and two-dimensional NMR techniques ((1)H NMR, (13)C NMR, HSQC, HMBC and NOESY) and high-resolution ESI-MS spectrometry.     

A Novel 3D Cobalt（II） Complex Constructed by 2,2＇-（1,4-Butanediyl）bis（1H-benzimidazole） Ligand

A novel 3D polymer 1 (C26H22CoN4O4, Mr = 513.41) constructed from H2C4BIm (2,2'-(1,4-butanediyl)bis(1H-benzimidazole)], 1,3-bdc (1,3-benzenedicarboxylate) and Co(II) has been successfully synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction analysis. The crystal belongs to the tetragonal system, space group I-42d with a = 24.315(5), b = 24.315(5), c = 8.343(2), V = 4933(2)3, Z = 8, Dc = 1.383 g/cm3, μ(MoKα) = 0.735 mm-1, F(000) = 2120, S = 1.156, the final R = 0.0596 and wR = 0.1346 for 1529 reflections with I > 2σ(I). Complex 1 contains 1D chains which are connected by extensive hydrogen-bonding interactions to form the 2D folded layer and 3D framework, which also stabilize the structure.     

Phonons in isostructural (ND,Yb):YxGd1−x(VO4) laser crystals: A Raman scattering study

The room temperature phonon modes of the isostructural (Nd,Yb):Y_xGd_1−x(VO₄) laser crystals were determined using the Raman scattering technique, and the observed wavenumbers follow the overall mode distribution expected for REVO₄ (RE=rare earth) compounds with the tetragonal zircon structure, . They were assigned according to the group theory in terms of the internal modes of the VO₄ tetrahedron and the external modes of the Y_xGd_1−x(VO₄) lattice. No appreciable changes in the phonon wavenumbers were observed for Yb:GdVO₄ (Yb=0.008, 0.015, 0.020, 0.025, and 0.035), indicating that the force fields in the GdVO₄ lattice are not strongly altered by Yb doping at the Gd site. However, most of the phonon wavenumbers in the systems (Nd,Yb):Y_xGd_1−x(VO₄) shifts upwards (one-phonon-like behavior) when Y replaces for Gd.     

Synthesis of large surface area nano-sized BiVO4 by an EDTA-modified hydrothermal process and its enhanced visible photocatalytic activity

In this work, monoclinic scheelite-type BiVO₄ nanoparticle with large surface area has been successfully synthesized, using Bi(NO₃)₃ and NH₄VO₃ as raw materials, through a hydrothermal process in the presence of ethylene diamine tetraacetic acid (EDTA). It is demonstrated that the nanoparticle size of as-prepared BiVO₄ becomes small by decreasing hydrothermal temperature, shortening hydrothermal reaction time and increasing EDTA amount used. The resulting BiVO₄ nanoparticle with large surface area exhibits a good photocatalytic performance for degrading phenol solution as a model organic pollutant under visible illumination. The key of this method is the chelating role of EDTA group in the synthetic process that it can greatly control the concentration of Bi³⁺, leading to the growth inhibition of BiVO₄ crystallite. The work provides a route for the synthesis of Bi-containing nano-sized composite oxides with large surface area.     

Structural and optical properties of Ga2O3:In films deposited on MgO (1 0 0) substrates by MOCVD

Ga₂O₃:In films with different indium (In) content x [x=In/(Ga+In) atomic ratio] have been deposited on MgO (1 0 0) substrates by metalorganic chemical vapor deposition (MOCVD). Structural analyses revealed that the film deposited with actual In content (x′) of 0.09 was an epitaxial film and the films with x′=0.18 and 0.37 had mixed-phase structures of monoclinic Ga₂O₃ and bixbyite In₂O₃. The absolute average transmittance of the obtained films in the visible region exceeded 95%, and the band gap was in the range of 4.74-4.87 eV. Photoluminescence (PL) measurements were performed at room temperature, in which the visible luminescences were strong and could be seen by the naked eye. The strong emissions in the visible light region were proposed to originate from the gallium vacancies, oxygen deficiencies and other defects in these films.     

超大孔P(AA-co-AM)/PVA水凝胶的制备及吸附性能研究

采用泡沫分散聚合法,以饱和Na2CO3水溶液为发泡剂,过硫酸铵(APS)及NaHSO3为引发剂,N,N′-亚甲基双丙烯酰胺(MBA)为交联剂,聚(氧化乙烯/氧化丙烯)(PF127)为泡沫稳定剂,丙烯酸(AA)和丙烯酰胺(AM)为单体,聚乙烯醇(PVA)为第二网络,制备超大孔半互穿水凝胶P(AA-co-AM)/PVA,并研究其对阳离子兰染料的吸附性能。研究表明,P(AA-co-AM)/PVA具有相互贯穿的超大孔结构;当n(AM):n(AA)=1.5:1,w(PVA)=1.6%时凝胶的平衡溶胀度达186.56g/g;凝胶具有很好的离子响应性,在蒸馏水中的平衡溶胀度为129.16g/g时,在0.1mol/L NaCl溶液中只有31.07g/g;对阳离子兰染料溶液的脱色率达92.17%,吸附容量达17.16mg/g。     

合成Z=119, 120超重核的理论研究

合成Z=119,120超重核是当今各核物理实验室争相追逐的目标,理论预言可靠的弹靶组合、入射能等信息有助于超重核合成的实验设计和探测。本工作基于双核模型研究影响重离子核反应生成截面大小的反应机制,计算了$^{50}{\rm{Ti}}$+$^{249}{\rm{Bk}}$、$^{50}{\rm{Ti}}$+$^{249}{\rm{Cf}}$两个弹靶组合,预测$^{50}{\rm{Ti}}$+$^{249}{\rm{Bk}}$的生成截面为0.021 1 pb。考虑双核系统熔合与存活两个过程,重点关注$^{52-59}{\rm{Cr}}$+$^{243}{\rm{Am}}$、$^{54-62}{\rm{Mn}}$+$^{243}{\rm{Am}}$、$^{56-72}{\rm{Ni}}$+$^{238}{\rm{U}}$生成截面的同位素链依赖性,研究表明熔合几率随弹核质量数呈现强烈的依赖行为,直接影响蒸发剩余截面大小。     

Study on a novel vertical enhancement-mode Ga2O3 MOSFET with FINFET structure

A novel enhanced mode(E-mode)Ga₂O₃ metal-oxide-semiconductor field-effect transistor(MOSFET)with vertical FINFET structure is proposed and the characteristics of that device are numerically investigated.It is found that the concentration of the source region and the width coupled with the height of the channel mainly effect the on-state characteristics.The metal material of the gate,the oxide material,the oxide thickness,and the epitaxial layer concentration strongly affect the threshold voltage and the output currents.Enabling an E-mode MOSFET device requires a large work function gate metal and an oxide with large dielectric constant.When the output current density of the device increases,the source concentration,the thickness of the epitaxial layer,and the total width of the device need to be expanded.The threshold voltage decreases with the increase of the width of the channel area under the same gate voltage.It is indicated that a set of optimal parameters of a practical vertical enhancement-mode Ga₂O₃ MOSFET requires the epitaxial layer concentration,the channel height of the device,the thickness of the source region,and the oxide thickness of the device should be less than 5×10¹⁶ cm^-3,less than 1.5μm,between 0.1μm-0.3μm and less than 0.08μm,respectively.