α-Al2O3衬底上6H-SiC薄膜的SSMBE外延生长

采用固源分子束外延(SSMBE)技术,在α-Al2O3(0001)衬底上直接制备出了SiC薄膜.利用反射式高能电子衍射(RHEED)、Raman光谱、X射线扫描、傅里叶变换红外光谱(FT-IR)、X射线衍射(XRD)等实验技术,对生长的样品的结构和结晶质量进行了表征.结果表明:在蓝宝石衬底上生长出了结晶性能良好的6H-SiC薄膜,且薄膜中存在较小的压应力,这种压应力是由薄膜与衬底之间热膨胀系数的差异所致.     

退火效应对MOCVD生长的ZnO薄膜的影响

我们利用MOCVD设备在α-Al2O3衬底上生长了c轴取向的ZnO薄膜,通过X射线衍射(XRD)、光致发光谱(PL)对ZnO薄膜进行表征,研究了退火对ZnO薄膜光电特性影响.通过退火优化, ZnO薄膜的结晶性得到提高,晶粒尺寸变大,紫外光发射峰的强度相对变强.     

退火处理对ZnO薄膜发光特性的影响

用脉冲激光沉积法(PLD)在MgO(100)、α-Al2O3(0001)和MgAl2O4(111)衬底上沉积了ZnO薄膜,测量了它们的发射光谱,观察到430nm的蓝光发射,并研究了退火、衬底和激发波长对ZnO薄膜这一蓝光发射的影响.指出ZnO薄膜中430nm的蓝光发射是由锌填隙原子缺陷能级到价带顶能级间的跃迁以及电子从氧空位浅施主能级到价带顶能级间的跃迁两种机理共同作用的结果.在MgO衬底上沉积的ZnO薄膜在350nm光激发下蓝光发射峰最强.     

Al2O3衬底上生长ZnO薄膜的结构和光学特性

用脉冲激光沉积法在Al2O3(0001)衬底上沉积了ZnO薄膜.衬底温度分别为300℃、400℃、500℃、600℃和700℃.利用X射线衍射(XRD)和光致发光谱(PL)对薄膜的结构和光学性能进行研究.X射线衍射的结果表明在不同温度下生长的ZnO薄膜均具有高度c轴择优取向,衬底温度400℃时,膜的应力较小质量较高.ZnO薄膜有很强的紫外发光峰,紫外发光峰的强度与衬底温度密切相关,并发现当衬底温度从300℃增到400℃时,紫外发射峰出现6nm的蓝移.     

在Si(100)上以AlN作过渡层低温外延生长ZnO薄膜

采用脉冲激光沉积(PLD)方法在Si(100)上成功生长了高度c轴取向的AlN薄膜,并以此为衬底,实现了ZnO薄膜的低温准外延生长.通过X射线衍射(XRD)、原子力显微镜(AFM)以及荧光分光光度计表征ZnO薄膜的结构、表面形貌和发光性能.结果表明,ZnO薄膜能在AlN过渡层上沿c轴准外延生长,采用AlN过渡层后,其荧光强度也有大幅提高.     

ZnO压电薄膜的制备与性能表征

采用射频磁控溅射法在硅(100)衬底上制备高质量的ZnO压电薄膜.利用X射线衍射仪(XRD)、原子力显微镜(AFM)、压电响应力显微镜(PFM)等仪器研究了薄膜成分,表面形貌和压电性质.结果表明:实验制备的ZnO薄膜具有很好的压电性质,c轴取向和表面粗糙度对薄膜压电特性有很大影响,高度c轴取向生长和表面粗糙度较小的ZnO薄膜表现出更好的压电性质.     

MgO(100)衬底上生长BaTi2O5薄膜及其性能研究

利用脉冲激光沉积技术,在MgO(100)衬底上生长了BaTi2O5薄膜,探讨了沉积条件(衬底温度和氧分压)对薄膜结构的影响,并对其介电和光学性能进行了研究.结果表明:随衬底温度和氧分压的改变,BaTi2O5薄膜的物相和结晶取向逐渐变化;适宜的脉冲激光沉积工艺为衬底温度950~1000 K、氧分压12.5 Pa,在该条件下获得了b轴方向择优生长的BaTi2O5薄膜;该薄膜具有较高的居里温度(750 K),介电常数达2000,而且在可见光和红外波长范围内具有较高的透过率.     

溶胶-凝胶法Ba2TiSi2O8铁电薄膜的制备及结构表征

采用溶胶-凝胶工艺在Si(100)衬底上制备了Ba2 TiSi2O8(BTS)薄膜.通过XRD衍射、傅立叶红外(FT-IR)、拉曼(Raman)散射光谱和原子力显微镜(AFM)对薄膜的显微结构进行了表征.AFM分析显示,BTS薄膜表面光滑,晶粒尺寸在0.30～0.50μm.薄膜结构分析表明:随着退火温度的增加,BTS薄膜的结晶度增加,薄膜结构变得更加致密.同时,随着退火温度的升高,晶胞尺寸出现了收缩,导致了BTS薄膜的四方比c/a从0.613上升到0.618,将对薄膜的压电性能产生影响.     

氧气流量对射频磁控溅射制备Cu2O薄膜性能的影响

通过磁控溅射方法在玻璃衬底上制备Cu2O薄膜,采用X射线衍射(XRD)、分光光度计、原子力显微镜(AFM)和X射线光电子能谱(XPS)等研究了氧气流量对Cu2O薄膜性能的影响.结果表明:氧气流量为4.2 sccm时,薄膜为单相的Cu2O,具有较高的结晶质量和可见光透过率,光学带隙为2.29 eV,薄膜的导电类型是p型且空穴浓度为2×1016 cm-3.通过XPS能谱分析Cu 2p3/2和O 1s结合能,确定了薄膜中Cu以+1价存在.     

溶胶-凝胶法BazTiSi2O8铁电薄膜的制备及结构表征

采用溶胶-凝胶工艺在Si(100)衬底上制备了Ba2TiSi2O8(BTS)薄膜。通过XRD衍射、傅立叶红外(FT-IR)、拉曼(Raman)散射光谱和原子力显微镜(AFM)对薄膜的显微结构进行了表征。AFM分析显示，BTS薄膜表面光滑，晶粒尺寸在0．30～0．50μm。薄膜结构分析表明：随着退火温度的增加，BTS薄膜的结晶度增加，薄膜结构变得更加致密。同时，随着退火温度的升高，晶胞尺寸出现了收缩，导致了BTS薄膜的四方比c／a从0．613上升到0．618，将对薄膜的压电性能产生影响。     

CsI-LiCl共晶材料的坩埚下降法生长与闪烁性能研究

本文采用坩埚下降法,在真空密封的石英坩埚中成功生长出CsI-LiCl与CsI-LiCl:Na共晶闪烁体。通过扫描电子显微镜(SEM)观察晶体微结构表明该共晶中LiCl相与CsI相存在周期性的层状排列,CsI相的厚度在5 μm左右。共晶样品的X射线激发发射谱显示在CsI-LiCl和CsI-LiCl:Na共晶样品存在缺陷发光,在CsI-LiCl样品中还观察到了纯CsI的自陷激子(STE)发光。CsI-LiCl样品在α粒子激发下的多道能谱中观察到明显的全能峰,这一结果证明CsI-LiCl共晶可用于热中子探测的潜力。     

First-principles coexistence simulations of supercooled liquid silicon

We perform first-principles coexistence simulations of the low-density and the high-density phases of supercooled liquid silicon and find a negative slope for the coexisting line in the temperature-pressure plane. Electron density maps and electron-localization function plots of the two phases of silicon show marked differences. The calculated differences suggest more localized electrons in the low-density liquid compared to the high-density liquid, coming from an increased population of covalent bonds, which further explain the calculated negative slope in the two phase coexistence regime. This is consistent with the presence of a pseudo-gap in low-density liquid silicon, absent in the high-density liquid which shows a metallic behavior.     

静电纺丝法制备CeO2微纳米纤维及其除氟性能

以聚丙烯腈(PAN)为载体,六水合硝酸铈[Ce(NO₃)₃·6H₂O]为原料,采用静电纺丝法制备了Ce(NO₃)₃/PAN纤维,在空气中热处理得到CeO₂微纳米纤维,通过XRD、BET和SEM对CeO₂微纳米纤维进行表征。采用静态吸附实验探讨了CeO₂微纳米纤维去除水溶液中氟离子的性能,考察了溶液pH值、初始氟离子浓度及共存阴离子等对吸附性能的影响。结果表明,pH=3时,CeO₂微纳米纤维对F^-的吸附性能最佳,CeO₂吸附量随着F^-浓度的增大呈上升趋势。CeO₂微纳米纤维对F^-的吸附等温线遵循Langmuir模型,二级动力学模型能很好地描述CeO₂微纳米纤维对F^-的吸附过程。CeO₂微纳米纤维的除氟性能优良,可为其实际应用提供理论参考。     

Triethyl ammonium salt of O,O′-bis(p-tolyl)dithiophosphate, [Et3NH]+[(4-MeC6H4O)2PS2]−

Triethyl ammonium Salt of O,O′-bis(p-tolyl)dithiophosphate and O,O′-bis(m-tolyl)dithiophosphate have been obtained by reaction of p- and m-cresol, respectively with P₂S₅ in toluene and have been characterized by elemental analysis, IR, ¹H and ³¹P NMR spectroscopy. The molecular structure of O,O′-bis(p-tolyl)dithiophosphate has been determined. Crystal data: [Et₃NH]⁺[(4-MeC₆H₄O)₂PS₂]⁻: Monoclinic, P2₁/c, a=15.2441(9) ?, b=10.415(2) ?, c=3.9726(9) ?, β=91.709(7)°, V=2217.5(1) ?⁻³, Z=4.Supplementary materials Additional material available from the Cambridge Crystallographic Data Centre (CCDC no. 600927 for [Et₃NH]⁺[(4-MeC₆H₄O)₂PS₂]⁻ comprises the final atomic coordinates for all atoms, thermal parameters, and a complete listing of bond distances and angles. Copies of this information may be obtained free of charge on application to The Director, 12 Union Road, Cambridge CB2 2EZ, UK (fax: +44-1223-336033; email: deposit@ccdc.cam.ac.uk or www:http://www.ccdc.cam.ac.uk).     

Crystal structures of thecis andtrans isomers of dithiahexahydro[3.3]metacyclophane

Structures of both thecis andtrans isomers of dithiahexahydro[3.3]metacyclophane, ?C₆H₄?CH₂SCH₂?C₆H₁₀?CH₂SCH₂?, have been determined, wherecis andtrans refer to the attachments to the cyclohexane ring. Thecis form crystallizes in the monoclinic space groupP2₁/c witha=8.4299(11)Å,b=21.772(2)Å,c=8.9724(13)Å, β=116.574(11)^o, andZ=4. Thetrans isomer packs into the monoclinic space groupP2₁ witha=8.159(16)Å,b=10.185(5)Å,c=9.558(2)Å, β=112.435(18)^o, andZ=2. The cyclohexane ring of thecis isomer is in the chair conformation, while the cyclohexane of thetrans isomer is found in a twisted boat conformation.     

CTAB与SDBS对碳酸锶粒子生长形态调控及机理研究

以表面活性剂CTAB和SDBS为化学添加剂,采用化学共沉淀法对碳酸锶晶体的生长形态进行调控,成功地制备出了实心的树枝状和花瓣为空心的花状碳酸锶粉体,并用X射线衍射(XRD)、扫描电子显微镜(SEM)和傅里叶变换红外光谱(FT-IR)等分析手段对样品进行了表征;最后重点对化学添加剂可能产生的影响机理进行了初步的探讨.结果表明,CTAB和SDBS在晶体生长的过程中能起到显著的影响作用,两者对粒子分散性能的作用效果相反,而且后者对晶体(013)和(213)晶面表面能降低的贡献明显大于前者.     

Crystal structure of Zn4Na(OH)6SO4Cl·6H2O

The structure of Zn₄Na(OH)₆SO₄Cl·6H₂O, a secondary mineral from Hettstedt, Germany, was determined by single-crystal X-ray diffraction. The crystals are hexagonal,a=8.413(8),c=13.095(24) Å, space group $P\bar 3$ , Z=2. The structure was refined to R=0.0554 and R_w=0.0903 for 970 reflections with I≥3σ(I). The structure can be described as zinc hydroxide layers perpendicular toc, from which sulfates and chlorides extend. The layers are held together by a system of hydrogen bonds involving hexaaquo Na⁺ ions which occupy the interlayer space.     

Synthesis and Crystal Structure of 5-[2-(6-bromonaphthalenyloxymethyl)]-3-(4-morpholinomethyl)-1,3,4-oxadiazole-2(3<Emphasis Type="Italic">H</Emphasis>)-thione

Abstract  The title compound, C₁₈H₁₈BrN₃O₃S, a derivative of 1,3,4-oxadiazole, crystallizes in the triclinic space group P-1 with unit cell parameters a = 6.8731(3), b = 8.9994(4), c = 15.7099(6) ?, α = 92.779(3)°, β = 130.575(3)°, γ = 107.868(4)°, Z = 2. The dihedral angle between the mean planes of the planar naphthyl and morpholine (chair) rings with the planar oxadiazol ring is 50.1(8) and 76.8(6)°, respectively. The planar naphthyl ring is twisted 52.2(5)° with the mean plane of the morpholine ring. A group of four intermolecular close contacts are observed between a bromine atom and hydrogen atoms from the closely packed naphthyl, morpholine and oxy–methyl groups in the unit cell. These molecular interactions in concert with an additional series of π–π stacking interactions that occur between the center of gravity of the two 6-membered rings of the naphthalene group influence the twist angles of each of these three groups. A MOPAC AM1 calculation of the conformation energy of the crystal structure [226.0128(9) kcal] compared to that of the minimum energy structure after geometry optimization [29.9744(1) kcal] reveals a significantly reduced value. The twist angles of the three groups above also change after the AM1 calculation giving support to the influence of both intermolecular C–H···Br short-range interactions and Cg π–π stacking interactions on these angles which therefore play a role in stabilizing crystal packing. Graphical Abstract  Crystal structure of 5-{[(6-bromonaphthalen-2-yl)oxy]methyl}-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2(3H)-thione, C₁₈H₁₈BrN₃O₃S, is reported and its geometric and packing parameters described and compared to a MOPAC computational calculation. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.     

Crystal structure of irisolidone from the flowers of Pueraia lobata

Irisolidone (5,7-dihydroxy-6,4′-dimethoxyisoflavone) was isolated from the flowers of Pueraia lobata and its crystal structure was examined by X-ray single crystal diffraction. The crystal structure of irisolidone is monoclinic, space group P2₁/c with a = 15.491(9) ?, b = 7.895(4) ?, c = 13.321(7) ?, β = 110.546(9)° and Z = 4. Hydrogen bonding and aromatic π–π stacking assemble the title compound into a three-dimensional networking structure.