A density functional theory study on the adsorption of CO and O₂ on Cu-terminated Cu₂O（111） surface

The adsorptions of CO and O2 molecules individually on the stoichiometric Cu-terminated Cu2O(111) surface are investigated by first-principles calculations on the basis of the density functional theory.The calculated results indicate that the CO molecule preferably coordinates to the Cu2 site through its C atom with an adsorption energy of -1.69 eV,whereas the O2 molecule is most stably adsorbed in a tilt type with one O atom coordinating to the Cu2 site and the other O atom coordinating to the Cu1 site,and has an adsorption energy of -1.97 eV.From the analysis of density of states,it is observed that Cu 3d transfers electrons to 2π orbital of the CO molecule and the highest occupied 5σ orbital of the CO molecule transfers electrons to the substrate.The sharp band of Cu 4s is delocalized when compared to that before the CO molecule adsorption,and overlaps substantially with bands of the adsorbed CO molecule.There is a broadening of the 2π orbital of the O2 molecule because of its overlapping with the Cu 3d orbital,indicating that strong 3d-2π interactions are involved in the chemisorption of the O2 molecule on the surface.     

An All-Thin-Film Electrochromic Device Composed of MoO3-LiBSO-NiOx Multilayer Structure

An all-thin-tilm （ATF） electrochromic device for modulating the optical transmittance is manufactured using magnetron sputtering. The devices consists of MoO3 as the main electrochromic layer, LiBO2 ＋Li2SO4 （LiBSO） as the ion conductor layer, and NiOx as the complementary electrochromic layer. Glass covered with indium tin oxide （ITO） is used as the substrate and the ITO film is used as the bottom electrode. The ITO film deposited on the top of the devices is used as the other electrode. The structure and morphology of the films are characterized by x-ray diffraction （XRD） and scanning electron microscopy （SEM）. The devices exhibit good optical properties with low transmittance values in the coloured state, and the optical modulation is measured by spectrophotometer in the wavelength range from 400 to 800nm. The average visible light transmittance reaches 50.2% and 3.7% in bleached and coloured state, respectively. The results indicate that such a monolithic system has great potential to be applied in smart windows.     

Enhancing visible-light photocatalytic activity of α-Bi2O3 via non-metal N and S doping

In recent years, some important research indicated that the visible-light activity of photocatalysts could be enhanced via incorporating p-block non-metal elements into the lattice. In this paper, we investigated the electronic structures of pure and different non-metal （C, N, S, F, Cl, and Br） doped α-Bi2O3 using first-principles calculations based on the density functional theory. The band structures, the electronic densities of states, and the effective masses of electrons and holes for doped α-Bi2O3 were obtained and analyzed. The N and S dopings narrowed the band gap and reduced the effective mass of the carriers, which are beneficial for the photocatalytic performance. The theoretical predication was further confirmed by the experimental results.     

新型负热膨胀氧化物材料的研究

综述了这年来国际上兴起的氧化物ZrW2O8,Y2W3O12等新型负热膨胀材料的研究及其进展。对研究此类负热膨胀氧化物的重要性,其优异的负热膨胀性能以及它的结构特点、机制及可能的应用作了论述。建议我国加大此项课题的研究力度。     

γ射线与N离子辐照类金刚石薄膜的机理研究

对类金刚石 (以下简称 DLC)薄膜受 γ射线与 N离子辐照的结果进行了比较 .通过 Raman光谱分析得出 :γ射线辐照造成薄膜中 SP3C— H和 SP2C— H键的减少及 SP3C— C键的增加 ,与此同时氢原子结合成氢分子 ,并从膜中释出 ,薄膜的类金刚石特征更加明显.当辐照剂量达1 0×104Gy时 ,SP3C—H键减少了约 5 0 % .N离子辐照使 DLC薄膜中 SP3C— C键、SP2 C—H键及 SP3C—H键的含量均变少 ,并伴随着氢分子的释出 ,直接导致 DLC薄膜的进一步石墨化,其对 SP3C—H及 SP2C— H键的破坏程度远大于γ射线 .两者在辐照机理上截然不同.The results of the diamond like carbon films(the following is called for short DLC film) irradiated by γ rays and N ion were reported. It showed that SP 3C—H and SP 2C—H bonds were decreased, and SP 3C—C bonds were increased by γ ray irradiation, and induced hydrogen recombination with H 2 molecules, and subsequently released from the surface of the films. When the γ ray irradiation dose reached 10×104Gy, the numbers of SP3C—H bonds were decreased by about 50%...     

γ射线辐照对a-SiC:H薄膜结构与特性的影响

 采用射频（13.56 MHz）反应溅射方法制备a-SiC:H 薄膜，并将其在空气中进行高能γ射线(平均为1.25 MeV)辐照，5个样品的吸收剂量分别为0，2×10⁴，4×10⁴，6×10⁴，8×10⁴ Gy。采用拉曼及红外光谱对薄膜的结构进行表征,得到了其结构与特性的变化规律。研究与分析表明：随样品吸收剂量的增加，陷入空穴中的电子会被激发，a-SiC:H薄膜中的SiC成份增加，电阻率变小，数量级为105Ω·cm；薄膜存在结晶化的趋势,其主要原因在于由Si－O－Si键断裂而产生的Si取代膜中C－C键中的C而形成晶态SiC，在此过程中出现了Si－O－Si键及a-SiC:H的减少，晶态SiC的增加。经γ射线辐照后薄膜的氢含量降低，折射率从5.19增大到5.53，辐照后薄膜的透过率均低于原膜的透过率。在500~2 300 cm^-1(对应波长为20.00~5.29 μm)波段内，a-SiC:H薄膜存在一定的增透作用。     

Raman properties embeddedof GaSb nanoparticlesin SiO2 films

The Raman shifts of nanocrystalline GaSb excited by an Ar^ ion laser at wavelengths 514.5, 496.5, 488.0, 476.5,and 457.9nm are studied by an SPEX-1403 laser Raman spectrometer respectively, and they are explained by phonon confinement, tensile stress, resonant Raman scattering and quantum size effects. The Stokes and anti-Stokes Raman spectra of GaSb nanocrystals strongly support the Raman feature of GaSb nanocrystals. The calculated optical spectra compare well with experimental data on Raman scattering GaSb nanocrystals.     

含氮类金刚石薄膜的紫外辐照研究

 用射频等离子体方法在玻璃基底上制备的类金刚石（DLC）薄膜，采用离子注入法掺氮，并对掺氮DLC薄膜紫外（UV）辐照前后的性能变化进行了研究。研究结果表明：随氮离子注入剂量及UV辐照时间的增加，位于2 930cm^-1附近的SP ³C-H吸收峰明显变小，而位于1 580cm^-1附近的SP2C-H吸收峰则明显增强，薄膜的电阻率明显呈下降趋势；随UV辐照时间的增加，位于1 078cm^-1附近的Si-O-Si键数量及位于786cm^-1附近的Si-C键数量明显增加。即氮离子注入和UV辐照明显改变了DLC薄膜的结构与特性。     

NiAl中空位迁移机制的计算机模拟

运用分子动力学方法采用F-S多体势函数从原子尺度上模拟了NiAl金属间化合物中单空位的迁移运动行为，认为空位随成分的变化而采取不同的迁移方式：成分在理想化合比附近空位迁移主要以六步循环方式进行，其中V_Al主要以直型［100］六步循环方式迁移，V_Ni以［110］型六步循环方式占优势；当成分偏离时在富Ni一侧空位迁移则以ASB方式占很大的优势.计算所得NiAl金属间化合物中单空位迁移激活能与实验值相符，从微观上合理地解释了NiAl金属间化合物淬火实验中较高淬火温度对 关键词：     

长余辉发光玻璃SrAl2O4∶Dy, Eu的制备与发光性能研究

在低熔点破璃中掺杂一定量的长余辉发光粉制备了性能优良的长余辉发光玻璃。在保证发光玻璃均匀透明的基础上，发光性能随发光粉掺杂量的增加而增强，尽量降低假烧温度和减少保温时间可以保持良好的发光性能，在还原气氛制备的发光玻璃性能优于在空气中制备的。煅烧工艺对发光玻璃的微观结构有显著的影响。