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     

级联三能级介质中非线性光学信号的增强

揭示非最大相干可能比最大相干产生更有效的非线性频率转换. 为此以三能级级联系统(没有最大相干)为例计算其非线性光学信号的强度, 并与三能级Λ型系统(具有最大相干)进行比较. 利用非微扰方法计算表明, 在双光子共振和相同参数的条件下, 级联系统产生的非线性光学信号的最大强度约是Λ系统的两倍. 利用缀饰态表象分析表明, 两个系统中耦合跃迁的自发辐射及其介入的不可逆三光子过程具有相反的作用. 它们在级联系统中加强非线性转换, 而在Λ系统中削弱非线性转换. 关键词： 电磁感应透明 非线性光学过程 双光子共振     

修饰态布居的选择性激发对无反转激光的作用

以三能级V型系统为例研究修饰态布居的选择性激发对无反转激光增益的作用. 当非 相干驱动场的频谱宽度远小于驱动场产生的修饰态能级的间距时，非相干驱动场只将一个修 饰态的布居抽运至激发态. 借助原子的衰减通道，系统中形成单向布居转移通道，从而建立 修饰态布居的选择性激发. 利用修饰态布居的选择性激发，可以摆脱裸态共振无反转激光的 三个限制: (1) 不再要求辅助的低频驱动跃迁比高频激光跃迁具有更高的衰减速率；(2) 显 著降低非相干激发速率的阈值；(3) 无反转激光的线性增益不再反比于相干驱动场的强 关键词： 修饰态布居的选择性激发 无反转激光增益 原子衰减速率 非相干激发阈值速率     

吸附O的Cu(110)c(2×1)表面原子结构和电子态

采用第一性原理的密度泛函理论方法计算了清洁Cu(110)表面和吸附O原子的Cu(110) c(2×1)表面的原子结构, 结构弛豫和电子结构, 得到了各种表面结构参数. 分别计算了O原子在Cu(110)表面三个可能吸附位置吸附后的能量, 并给出了能量最低的吸附位置上各层原子的弛豫特性和态密度. 结果表明O吸附后的Cu(110)表面有附加列(added-row)再构的特性, O原子吸附在最表层铜原子上方, 与衬底Cu原子的垂直距离为0.016 nm, 以氧分子为能量基准的吸附能为－1.94 eV; 同时由于Cu 3d- O 2p态的杂化作用使得低于费米能级5.5~6.0 eV的范围内出现了局域的表面态. 计算得到清洁的和氧吸附的Cu(110)表面的功函数分别为4.51 eV和4.68 eV. 电子态密度的结果表明：在Cu(110) c(2×1) 表面O吸附的结构下, 吸附O原子和金属衬底之间的结合主要是由于最表层Cu原子3d态和O原子2p态的相互作用.     

氢原子在Ru(0001)表面的化学吸附

用密度泛函理论研究了氢原子的污染对于Ru(0001)表面结构的影响. 通过PAW(projector-augmented wave)总能计算研究了p(1×1)、p(1×2)、(3^(1/2)×3^(1/2))R30°和p(2×2)等几种氢原子覆盖度下的吸附结构, 以及在上述结构下Ru(0001)面fcc(面心立方)格点和hcp(六方密堆)格点的氢原子吸附. 所得结果表明, 在p(1×1)-H、p(1×2)-H、(3^(1/2)×3^(1/2))R30°-H和p(2×2)-H几种H原子覆盖度下, 以p(1×1)-H结构单个氢原子吸附能为最大. 在p(1×1)-H吸附结构下,由于氢原子吸附导致的Ru(0001) 表面第一层Ru 原子收缩的理论计算数值分别为-1.11%(hcp 吸附)和-1.55%(fcc 吸附), 因此实际上最有可能的情况是两种吸附方式都有一定的几率. 而实验中观察到的“清洁”Ru(0001)表面实际上是有少量氢原子污染的表面. 不同覆盖度和氢分压下氢原子吸附的污染对Ru(0001)表面结构有极大的影响,其表面的各种特性都会随覆盖度的不同而产生相应的变化.     

Evolution from Diffuse Ferroelectric to Relaxor Ferroelectric in Pb1-xBax（Fe1/2Nb1/2）O3 Solid Solutions

Dielectric and ferroelectric characteristics for Pb1-xBax（Fe1/2Nh/2）O3 （x = 0,0.05,0.1,0.15, and 0.2） ceramics are determined together with their structures. X-ray diffraction （XRD） analysis confirms the solid solutions with the cubic structure. The dielectric nature changes from diffuse ferroelectric to relaxor ferroelectric with increasing x, while the phase transition temperature Tc （or Tm） decreases monotonously. The diffuse ferroelectric phase transition is observed in the solid solutions with 0≤x ≤0.05. For Pbl-xBax（Fe1/2Nb1/2）O3 with 0.1≤ x≤0.2, relaxor ferroelectric behavior is determined, and the Vogel-Fulcher equation is used to describe the relaxor behavior. The 1/ε versus T plots reveal the diffusion dielectric characteristics in both diffuse and relaxor ferroelectrics.     

Rapid determination of radon progeny concentration based on artificial neural networks

Journal of Radioanalytical and Nuclear Chemistry - The rapid measurement of radon progeny concentration is of great significance for improving the efficiency of radon exposure dose evaluation in a...     

Effects of carbon contents on morphology and electrical properties of Li2MnSiO4/C prepared by a vacuum solid-state method

To improve the electrochemical performance of Li₂MnSiO₄ with low electric conductivity, the Li₂MnSiO₄/C composite are synthesized by a vacuum solid-state reaction of a mixture of SiO₂, LiCH₃COO, Mn(CH₃COO)₂ and designed mass of C₆H₁₂O₆ · H₂O as carbon sources. The crystalline structure and morphology of products are analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM) and laser scattering technology (LS) respectively. The tested results show that carbon doping decrease the crystallite sizes of products, but keep the aggregation of the particles and made the impurity increased instead. The results of constant current charge-discharge prove that the mixed carbon improve Li⁺ transmission performance and decrease inner polatization resistance of Li₂MnSiO₄ materials, but can not prevent the collapse of Li₂MnSiO₄ crystal structure. While the galvanostatic intermittent titration technique (GITT) results demonstrate that the primary reason for the improved electrochemical performance can be attributed to increased Li-ion diffusion coefficient $(D_{Li^ + } )$ as a result from carbon doping.     

Strong Correlation of Fluorescence Photons without Quantum Interference

It has been predicted that a driven three-level V atom can emit strongly correlated fluorescence photons in the presence of quantum interference. Here we examine the effects of quantum interference on the intensity correlation of fluorescence photons emitted from a driven three-level A atom. Unexpectedly, strong correlation occurs without quantum interference. The quantum interference tends to reduce the correlation function to a normal level. The essential difference between these two cases is traced to the different effects of quantum interference on coherent population trapping （OPT）. For the V atom, quantum interference and coherent excitation combine to lead to OPT. For the A atom, however, the quantum interference tends to spoil OPT while the coherent excitation induces the effect.