多重散射团簇理论对CO/NiO(100),NO/NiO(100)吸附系统的分析与比较

用多重散射团簇(MSC)理论对CO/NiO(100)和NO/NiO(100)吸附系统的C1s近边X射线吸收精细结构(NEXAFS)和N1sNEXAFS谱进行了详细的计算和分析.理论计算表明CO/NiO(100)是弱物理吸附,CO分子与表面的多极静电相互作用很弱,σ共振不依赖C—O键长的变化,MSC方法分析表明,CO是以C原子朝下,吸附在衬底的Ni—O键桥上,可靠性因子计算显示C原子的吸附位置距Ni原子009nm,CO分子中C原子距衬底的吸附高度为031±001nm,CO分子倾斜角不大于25°.理论计算证实     

Scanning tunneling microscopy imaging of NiO(100)(1 × 1) islands embedded in Ag(100)

The imaging of NiO(100)(1 × 1) islands embedded in Ag(100) by scanning tunneling microscopy is addressed. As a function of tunneling conditions and tip termination it is possible to resolve the NiO–vacuum interface, the second oxide layer as well as the NiO-substrate interface with atomic contrast. We find that for sub-monolayer coverages of NiO the oxide islands consist of an essentially defect-free surface layer at the vacuum interface with a number of NiO second layer patches incorporated into the Ag substrate underneath. The oxide layer is surrounded by a rim of a NiO bilayer of monoatomic width. A reduction of the density of states between a NiO monolayer and local NiO bilayer stackings is suggested to be responsible for the observed appearance of mosaic patches at the island surface.     

多重散射团族理论对CO／NiO（100）NO／NiO（100）吸附系统的分析与比较

用多理散射团族（ＭＳＣ）理论对ＣＯ／ＮｉＯ（１００）和ＮＯ／ＮｉＯ（１００）吸附系统的Ｃ１ｓ近边Ｘ射线吸收精细结构（ＮＥＸＡＦＳ）和Ｎ１ｓ ＮＥＸＡＦＳ谱进行了详细的计算和分析。理论计算表明ＣＯ／ＮｉＯ（１００）是弱物理吸附,ＣＯ分子与表面的多极静电相互作用很弱,σ共振不依赖Ｃ－Ｏ键长的变化,ＭＳＣ方法分析表明,ＣＯ是以Ｃ原子朝下,吸附在衬底的Ｎｉ－Ｏ键上,可靠性因子计算显示Ｃ原子的吸附位置距Ｎｉ     

NiO/CaO添加剂下生物质水蒸气气化特性

使用自制NiO/CaO添加剂在TGA上进行了吸碳实验、在单床和双床系统上进行了生物质气化实验。添加剂吸碳/脱碳循环性能实验结果表明,在天然石灰石上添加氧化镍强化了单位氧化钙吸碳容量,添加质量分数2%氧化镍获得最高吸碳容量(0.47 g-CO_2/g-CaO),较天然石灰石有较大提升。经过14次循环后,添加剂都出现了程度不同的烧结,引起了吸收容量的下降。气化实验表明,双床系统更利于使用添加剂来强化生物质气化,获得高氢气产率和较低的二氧化碳量。添加质量分数2%氧化镍的样品获得最大氢气产率265 mL/g生物质,相比天然石灰石提高了14%,相比单床系统提高了33%,继续增加镍含量影响不大。     

Ni/NiO界面的高场磁化研究

报道在表面包覆ＮｉＯ的Ｎｉ超微颗粒和Ｎｉ／ＮｉＯ多层膜中Ｎｉ／ＮｉＯ界面的磁性实验结果．在Ｔ＜８０Ｋ下Ｎｉ／ＮｉＯ界面存在较大的磁化强度（Ｈ＝４０kＯｅ），并随温度上升而快速下降．对高场磁化（５－６５kＯｅ）实验数据进行拟合，结果表明Ｎｉ／ＮｉＯ界面存在类似磁矩排列不一致的结构． 关键词：     

K/GaAs(100)表面的氮化

K吸附层的存在能促进GaAs(100)表面在室温下的氮化.光电发射测量为此提供了证据.在将K/GaAs(100)暴露于纯氮以后，价带和芯能级谱均会出现显著变化：功函数有一定程度回升，价带谱中显露N2p峰，Ga2p和As2p芯能级谱中产生化学位移分量.就所研究的三种不同的K覆盖度(1/4，1/2和1ML)而言，1ML的那种显示了最强的促进作用. 关键词：     

NiO/Ni纳米线阵列紫外光电探测器的设计

设计了一种基于MSP430的NiO/Ni纳米线阵列紫外光电探测器。选用MSP430F149单片机作为主控芯片,液晶显示器作为输出端口,具有高光电探测灵敏性的新材料NiO/Ni纳米线阵列为探头,制作了信号采集、信号处理转换以及显示于一体的NiO/Ni纳米线阵列紫外光电探测器。本文NiO/Ni光电探测器以实用、可靠为目的,为研制更完善的光电探测系统奠定良好的基础。     

Si-W/Si/SiO2/Si(100)的横截面电子显微镜研究

本文用横截面电子显微镜法分析了Si-W/Si/SiO₂/Si(100)在440—1000℃退火后的晶化过程,以及各个界面的变化情况.发现Si-W合金膜中,WSi₂并未优先在表面、界面处形成晶核.当退火温度不高于700℃时,反应在合金膜内发生,表面、界面起伏和缓.退火温度高达800—1000℃时,界面、表面出现原子扩散,造成剧烈的界面起伏;表面则出现小的热沟槽,Si/SiO₂界面也出现高分辨电子显微镜才能观察到的起伏.表面、界面的原子迁移的动力来源于晶界与表面、界面张力.由于SiO₂中Si—O键很稳定,不易发生Si和O在界面处的互扩散,所以Si/SiO₂界面起伏很小. 关键词：     

AlxGa1-xAs(100)表面性质的研究

用紫外光电子能谱研究了Al_0.7Ga_0.3As的表面态结构,观察到Al_0.7Ga_0.3As在价带中的两个表面态结构。在1500L原子氢吸附后消失。研究了这两个表面态结构在热退火消除表面损伤过程中的变化。结合LEED和XPS的实验结果,确定在450℃左右的热退火可以有效地消除损伤,获得一个完整的Al_0.7Ga_0.3As(100)表面。 关键词：     

Optical CO gas sensing using nanostructured NiO and NiO/SiO2 nanocomposites fabricated by PLD and sol–gel methods

Several kinds of NiO-based nanostructured films were prepared by pulsed-laser deposition (PLD) and sol–gel method, and CO sensing properties (1%, balanced by N₂) of these films were studied. The sensitivity, defined as a difference of optical transmittance by gas atmospheric change (T=T(CO)-T(air)), increased with increasing NiO content for the sol–gel prepared films, and increased with the film thickness for the laser deposited NiO films. Sol–gel films exhibited shorter response time than NiO films prepared by PLD under low Ar pressure of 6.7×10^-2 Pa indicating a better gas permeability. A shorter response time was also obtained upon raising argon pressure from 6.7×10^-2 Pa to 8.0 Pa during laser ablation due to the morphological change. Covering a NiO film even with a very thin (0.8 nm) layer of SiO₂ by sputtering drastically reduced the CO sensitivity. The multilayered NiO/SiO₂ films were substantially less sensitive to the CO gas than NiO films due to the same reason. Sensing mechanism of the NiO films is due to catalytic CO oxidation that reduces the concentration of adsorbed O₂ species and results in optical transmittance increase upon change in the environment from air to CO. PACS 81.15.Fg; 81.20.Fw; 83.85.Gk     

Low-energy secondary emission from NiO(100)

The low-energy spectrum of secondary electrons emitted from the NiO(100) face has been investigated. The origin of the main features, at 8 and 12 eV, is discussed on the basis of their dependence on the temperature and the primary energy.     

Metastable (2S) helium atom scattering from NiO(100) and Cu(100) surfaces

The scattering of metastable 2³S He atoms (He*) from cleaved NiO(100) as well as from clean and CO-covered Cu(100) surfaces has been studied. For these varied surfaces, which were characterized in situ by ground state He atom scattering, only broad He* angular distributions without any diffraction peaks were observed. For metastable He atoms scattered from the clean Cu(100) surface a total survival probability of 1×10⁻⁶ was determined. For NiO(100) and the CO-covered Cu(100) surface values of about 1×10⁻⁵ were obtained. Time-of-flight spectra of the surviving He* atoms revealed a substantial energetic broadening which increases with the substrate temperature. This behaviour indicates a large well depth for the He*–surface interaction potential and is discussed in terms of an enhanced multiphonon excitation and/or trapping probability upon the scattering.     

LEED calculations for the NiO(100) surface

Dynamical calculations have been performed to determine the surface structure of NiO(100) from a comparison with experimental LEED data. As a preliminary to the structural determination an investigation was made of the effect of different assumptions in the construction of the muffin-tin potential. It was found that these were of secondary importance compared to the structural parameters thus giving us confidence in the final result which was that there is negligible rearrangement (<5% of the interlayer spacing) of the atoms at the NiO(100) surface.     

Analysis of the electronic structure of ultrathin NiO/Ag(100) films

Thin films of nickel oxide on a silver substrate have been extensively studied both experimentally and theoretically. In this paper we present band structure calculations of one, two, three and five layer NiO/Ag(100) systems using a GGA+U density functional method and study the approach of the system towards the bulk situation. We find that the interfacial layer is metallised and that even for a five-layer system, the substrate still affects the properties of the outermost and central layers, suggesting that these layers have not yet reached convergence towards bulk properties. This may affect some of the more sensitive properties of the system.     

Initial stages of hydrogen reduction of NiO(100)

The reduction of single crystal NiO(100) under hydrogen has been followed by AES, XPS and LEED for the pressure range of 1.0 × 10^?7 to 1.3 × 10^?6 Torr and for substrate temperatures of 150–350°C. The kinetics of reduction are controlled both by the rate of removal of lattice oxide at the surface and by the diffusion of subsurface oxygen to the oxygen-depleted surface. The rate of oxygen removal is first-order in surface oxide concentration and in hydrogen pressure. An induction period precedes the reduction reaction and its length is postulated to be controlled by surface defect concentration. The stoichiometric and reduced lattice oxygen species appear to be chemically identical and give a single symmetric XPS peak at 529.4 eV. Nickel spectra indicate a shift in XPS binding energies from those expected of the oxide to those of nickel metal early in the reduction process, although LEED indicates the NiO(100) surface lattice to remain the stable structure for surface reduced to approximately 20% of the stoichiometric oxygen concentration. Ni(100) island formation is observed, with Ni 〈010〉 and 〈001〉 directions along the NiO 〈010〉 and 〈001〉, respectively, but only after the NiO surface is severely depleted in oxygen.     

Electron energy-loss spectroscopy of UHV-cleaved NiO (100) surfaces

Electron energy-loss spectroscopy of ～ 200 eV electrons has been applied to the study of the electronic states of clean NiO (100) surfaces. Initial attempt has been made on the identification of observed peaks, and they are attributed to the one-electronic transitions (O^2-2p → Ni²⁺3d, 4s and 4p; Ni²⁺3d → 4p, 3p → 3d and 4s), and the collective excitations (bulk plasmons of O^2-2p, Ni²⁺3d electrons, and coupled 2p and 3d electrons).     

Four-fold hollow site for S in a Ni(100) raft on NiO(100)

The reaction of H₂S with NiO(100) has been studied by polarization-dependent surface EXAFS. The results evidence reduction of the selvedge to form a Ni raft having S in four-fold sites with a S–Ni bond length of 2.21±0.02 Å. The Ni–Ni in-plane distance is 2.77±0.09 Å, representing a 6±4% contraction compared to that in NiO(100).     

Adsorption of ethylene on stoichiometric and reduced NiO(100)

The adsorption of ethylene has been studied on stoichiometric NiO(100) and on surfaces reduced to 40% of the stoichiometric oxygen content. The adsorption process was followed with XPS, Auger spectroscopy and LEED at substrate temperatures of 200 to 500 K and at ethylene pressure of 5 × 10^?7 Torr. At 200 K, two distinct ethylene species are observed on stoichiometric NiO(100). The first species saturates at 0.02 ML after 200 L and is adsorbed molecularly, interacting with both nickel and oxygen sites. A condensed species then forms which does not saturate for exposures up to 2100 L. Both adsorb reversibly with all traces of carbon absent by 270 K. At 200–300 K, reduced NiO(100) also adsorbs two molecular ethylene species, although with a preference for nickel sites. However, the uptake of ethylene increases only slightly with surface reduction. Adsorption is no longer reversible for the reduced surface and increasing the substrate temperature causes fragmentation of the adsorbed ethylene with a concomitant reduction in lattice oxygen content.