Ni(111)表面一氧化碳和氢共吸附的密度泛函理论研究

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     

Infrared picosecond absorption spectroscopy of microcrystalline silicon: separation between carrier recombination in crystalline and amorphous fractions

We have studied ultra-fast carrier dynamics of photo-excited carriers in hydrogenated microcrystalline silicon prepared by a very high frequency glow-discharge technique. We report on direct observation of two types of dynamics using selective photo-excitation in picosecond pump and probe measurements. One type of the observed dynamics has been found to be independent of the sample preparation, while the other reflects the relative weights of crystalline and amorphous fractions. We propose a simple rate-equation model that describes the carrier dynamics in microcrystalline silicon in terms of the composition of those in Si microcrystallites and in the a-Si:H tissue which surrounds the microcrystallites. The model without any fitting parameters reproduces the experimental data very well when the dynamics are scaled with relative volume fractions as obtained from Raman spectra. Received: 23 November 2000 / Accepted: 17 March 2001 / Published online: 23 May 2001     

幅相一致行波管高频电路CAD研究

 在行波管的设计和装配过程中，各部件的尺寸必须严格控制，高频电路参数的离散对行波管色散特性有极大的影响。使用螺旋导电面模型，模拟计算了高频结构各主要参数离散对色散特性和轴向互作用耦合阻抗的影响。分析计算了夹持杆宽度、翼片高度、螺旋线平均半径、螺距、夹持杆介电常数等离散时对色散特性和轴向互作用耦合阻抗的影响，为新型幅相一致行波管的设计和生产提供了很有价值的参考建议。     

Two-photon revival-collapse phenomenon in the evolution of the quadrature squeezing of the four-photon Jaynes-Cummings model

We prove that the revival-collapse phenomenon occurring in the atomic inversion of the two-photon Jaynes-Cummings model, when the mode is initially prepared in the coherent state and the atom is in the excited state, can be obtained from the evolution of the quadrature squeezing of the four-photon Jaynes-Cummings model.     

Interference of probabilities and number field structure of quantum models

We study the probabilistic consequences of the choice of the basic number field in the quantum formalism. We demonstrate that by choosing a number field for a linear space representation of quantum model it is possible to describe various interference phenomena. We analyse interference of probabilistic alternatives induced by real, complex, hyperbolic (Clifford) and p‐adic representations.     

Yellow‐light‐emitting cyano‐substituted poly[(1,3‐phenylene vinylene)‐alt‐(1,4‐phenylene vinylene)] derivative: Its synthesis and optical properties

A soluble cyano‐substituted poly[(1,3‐phenylene vinylene)‐alt‐(1,4‐phenylene vinylene)] derivative ( 9 ) was synthesized and characterized. Comparison between 9 and its model compound ( 10 ) showed that the chromophore in 9 remained to be well defined as a result of a π‐conjugation interruption at adjacent m‐phenylene units. The attachment of a cyano substituent only at the β position of the vinylene allowed the maximum electronic impact of the cyano group on the optical properties of the poly(p‐phenylene vinylene) material. At a low temperature (?108 or ?198 °C), the vibronic structures of 9 and 10 were partially resolved. The absorption and emission spectra of a film of 9 were less temperature‐dependent than those of a film of 10 , indicating that the former had a lower tendency to aggregate. A light‐emitting diode (LED) based on 9 emitted yellow light (λ_max ≈ 578 nm) with an external quantum efficiency of 0.03%. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 3149–3158, 2003     

Real-time monitoring of the desorption process of chlorine-covered Si(111)-‘1×1’ surface with second-harmonic generation

To elucidate the fundamental process underlying the semiconductor surface fabrication, isothermal desorption from a Cl/Si(111)-‘1×1’ surface was monitored by means of second-harmonic generation with 1064 nm light. During the desorption, surface Cl-coverages were obtained in real time. The temperature dependence of the desorption rates revealed that the energy barrier against chloride desorption is 2.1 eV. A very slow second phase in the recovery of the second-harmonic intensity is associated with reconstruction of 7×7 DAS structure following the desorption. The activation energy for the reconstruction was 2.4 eV.     

Intramolecular energy transferable (2,2‐diphenylvinyl)phenyl substituted poly(p‐phenylenevinylene) derivative with efficient photoluminescence and electroluminescence

A poly(p‐phenylenevinylene) (PPV) derivative containing a bulky (2,2‐diphenylvinyl)phenyl group in the side chain, EHDVP‐PPV, was synthesized by Gilch route. The reduced tolane‐bisbenzyl (TBB) defects, as well as the structure of the polymer, was confirmed by various spectroscopic methods. The intramolecular energy transfer from the (2,2‐diphenylvinyl)phenyl side group to the PPV backbone was studied by UV‐vis and photoluminescence (PL) of the obtained polymer and model compound. The polymer film showed maximum absorption and emission peaks at 454 and 546 nm, respectively, and high PL efficiency of 57%. A yellow electroluminescence (λ_max = 548 nm) was obtained with intensities of 6479 cd/m² when the light‐emitting diodes of ITO/PEDOT/EHDVP‐PPV/LiF/Al were fabricated. The maximum power efficiency of the devices was 0.729 lm/W with a turn‐on voltage of 3.6 V. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 5636–5646, 2004     

Soluble,saturated‐red‐light‐emitting poly(p‐phenylenevinylene) containing triphenylamine units and cyano groups

A conjugated poly(p‐CN‐phenylenevinylene) (PCNPV) containing both electron‐donating triphenylamine units and electron‐withdrawing cyano groups was prepared via Knoevenagel condensation in a good yield. Gel permeation chromatography suggested that the soluble polymer had a very high weight‐average molecular weight of 309,000. A bright and saturated red emission was observed under UV excitation in solution and film. Cyclic voltammetry showed that the polymer presented quasi‐reversible oxidation with a relatively low potential because of the triphenylamine unit. A single‐layer indium tin oxide/PCNPV/Mg–Ag device emitted a bright red light (633 nm). © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 3947–3953, 2004