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61.
采用基于第一性原理的密度泛函理论研究了四角晶相二氧化铪(t-HfO2)体相及 其(001)表面的原子几何与电子结构.理论计算结果表明,t-HfO2(001)表面不会 产生重构现象.与体相电子结构相比, t-HfO2(001)表面态密度明显高于体相态 密度.其次,表面原子的态密度更靠近费米能级(EF),价带往低能量处移动,并 有表面态产生.计算结果表明了t-HfO2表面禁带宽度明显低于体相的禁带宽度. t-HfO2(001)的表面态产生以及表面禁带宽度减小是由于Hf原子与O原子的配位 数减少,表面原子周围的环境发生变化而引起的.
关键词:
密度泛函理论
2(001)')" href="#">t-HfO2(001)
表面电子结构 相似文献
62.
本文用密度泛函理论(DFT)的总能计算研究了一氧化碳和氢原子在Ni(111)表面上p(2×2)共吸附系统的原子结构和电子态,结果表明CO和H原子分别被吸附于两个对角p(1×1)元胞的hcp和fcc位置.以氢分子和CO分子作为能量参考点,总吸附能为2.81 eV,相应的共吸附表面功函数φ为6.28 eV.计算得到的C—O,C—Ni和H—Ni的键长分别是1.19?, 1.96?和 1.71?,并且CO分子以C原子处于hcp的谷位与金属衬底原子结合.衬底Ni(111)的最外两层的晶面间距在吸附后的相对变化分别是
关键词:
Fisher-Tropsch反应
催化作用
Ni(111) p(2×2)/(CO+H)
共吸附 相似文献
63.
采用Agilent 81910A光子全参量测试仪,首次实验研究了InP/In1-xGaxAs1-yPy-MQW(Multiple-Quantum-Well,MQW)材料与衬底间因应力而产生的M-Z型光调制器的PDL影响以及由此引起的由差分群时延(Differential Group Delay,DGD)表征的偏振模色散(Polarization Mode Dispersion,PMD).研究结果表明,半导体MQW光调制器的PDL与DGD是一致的.因此在半导体光器件的制作过程中,应尽可能地减小衬底与波导芯层之间的因残存应力的存在造成对光器件的高速性能的不利影响. 相似文献
64.
65.
M. V. Kartikeyan G. Singh E. Borie B. Piosczyk M. Thumm 《International Journal of Infrared and Millimeter Waves》2006,27(5):657-670
The feasibility of an 84 GHz, 500 kW, CW gyrotron for ECRH on an experimental tokamak will be presented in this paper. Mode
competition and mode selection procedures are carefully investigated by considering various candidate modes and the TE10,4 mode is chosen as the operating mode. A conventional cylindrical cavity resonator with weak input and output tapers and parabolic
roundings is considered for interaction studies. Self-consistent, both single mode and time-dependent, calculations are carried
out and power and efficiencies are computed for a typical set of beam parameters. The results show that an output power of
well over 500 kW, CW and efficiency around 40% can be reached without a depressed collector. 相似文献
66.
67.
Knut Smoczyk 《Mathematische Zeitschrift》2002,240(4):849-883
We prove that symplectic maps between Riemann surfaces L, M of constant, nonpositive and equal curvature converge to minimal symplectic maps, if the Lagrangian angle for the corresponding Lagrangian submanifold in the cross product space satisfies . If one considers a 4-dimensional K?hler-Einstein manifold of nonpositive scalar curvature that admits two complex structures J, K which commute and assumes that is a compact oriented Lagrangian submanifold w.r.t. J such that the K?hler form w.r.t.K restricted to L is positive and , then L converges under the mean curvature flow to a minimal Lagrangian submanifold which is calibrated w.r.t. .
Received: 11 April 2001 / Published online: 29 April 2002 相似文献
68.
PANG Jin-qiao WU Ze-qing YAN Jun 《原子与分子物理学报》2006,23(Z1):37-40
The effects of highly doubly excited states on ionization balance are investigated. In the calculation, A Collisional-Radiative model in Detailed-Configuration-Accounting (DCA) is applied to population calculations for NLTE plasmas. Configuration-averaged rate coefficients that needed in the rate equations are obtained based on the first order perturbation theory. The Hatree-Fock-Slater self-consistent-field method is used to calculate the electron wave functions. The mean ionization stage of high-Z plasma Lu is presented. The comparison shows that the mean ionization stage increases more than 3 stages when doubly excited states 5l6l' and 5l5l' are not included in the population calculations. 相似文献
69.
Shufeng Zuo 《Applied Surface Science》2006,253(5):2508-2514
Al-pillared clays supported rare earths (RE/Al-PILC) are prepared and used as supports of palladium catalysts for deep oxidation of low concentrations of benzene (130-160 ppm). The supports and catalysts are characterized by X-ray powder diffraction (XRD), FT-IR, BET, transmission electron microscopy (TEM) and temperature-programmed reduction (H2-TPR). The results show that Al-pillaring results in a strong increase in the basal spacing (d0 0 1) from about 1.2 to 1.8 nm, and an increase in the BET surface area from 63.6 (±3.2) to 238.8 (±11.9) m2/g. Activity tests of deep oxidation of low concentration benzene show catalysts supported on Al-PILC and RE/Al-PILC are obviously more active than that on raw clay. Pd/6% Ce/Al-PILC, in particular, can catalyze the complete oxidation of low concentration benzene at a temperature as low as about 290 °C. 相似文献
70.
Gang Wang Xiulin Zhu Zhenping Cheng Jian Zhu 《Journal of polymer science. Part A, Polymer chemistry》2006,44(9):2912-2921
A series of (di)picolinic acids and their derivates are investigated as novel complexing tridentate or bidentate ligands in the iron‐mediated reverse atom transfer radical polymerization of methyl methacrylate in N,N‐dimethylformamide at 100 °C with 2,2′‐azobisisobutyrontrile as an initiator. The polymerization rates and polydispersity indices (1.32–1.8) of the resulting polymers are dependent on the structures of the ligands employed. Different iron complexes may be involved in iron‐mediated reverse atom transfer radical polymerization, depending on the type of acid used. 1H NMR spectroscopy has been used to study the structure of the resulting polymers. Chain‐extension reactions have been performed to further confirm the living nature of this catalytic system. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 2912–2921, 2006 相似文献