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71.
应用密度泛函理论,本文系统地研究了O在Au(111)表面上的吸附能、吸附结构、功函数、电子密度和投影态密度,给出了覆盖度从0.11ML到1.0ML的范围内,O的吸附特性随覆盖度变化的规律.研究发现O的稳定吸附位为3重面心立方(fcc)洞位,O在fcc洞位的吸附能对覆盖度比较敏感,其值随着覆盖度的增加而减小;O诱导Au(111)表面功函数的变化量与覆盖度成近线性关系,原因是Au表面电子向O偏移,形成表面偶极子;O—Au的相互作用形成成键态和反键态,且反键态都被占据,造成O—Au键很弱,O吸附能较小.
关键词:
表面吸附
Au(111)表面
密度泛函理论
电子特性 相似文献
72.
73.
It is long known that the Fokker-Planck equation with prescribed constant coefficients of diffusion and linear friction describes
the ensemble average of the stochastic evolutions in velocity space of a Brownian test particle immersed in a heat bath of
fixed temperature. Apparently, it is not so well known that the same partial differential equation, but now with constant
coefficients which are functionals of the solution itself rather than being prescribed, describes the kinetic evolution (in
the N→∞ limit) of an
isolated
N-particle system with certain stochastic interactions. Here we discuss in detail this recently discovered interpretation.
An erratum to this article can be found at 相似文献
74.
数字调制方式的识别研究 总被引:5,自引:0,他引:5
数字调制方式的识别对于通信信号分析有着重要的作用 .此文首先介绍了数字调制方式的识别算法(DMRA) ,即判决理论算法的原理 ;然后提出了一种基于该算法的判决流程 ;最后在软件环境中进行计算机仿真 ,通过实验数据对该算法进行修正 .仿真结果表明 ,该修正算法具有较高的识别率和良好的可行性 . 相似文献
75.
Signed graphs for portfolio analysis in risk management 总被引:1,自引:0,他引:1
Harary Frank; Lim Meng-Hiot; Wunsch Donald C. 《IMA Journal of Management Mathematics》2002,13(3):201-210
We introduce the notion of structural balance for signed graphsin the context of portfolio analysis. A portfolio of securitiescan be represented as a signed graph with the nodes denotingthe securities and the edges representing the correlation betweenthe securities. With signed graphs, the characteristics of aportfolio from a risk management perspective can be uncoveredfor analysis purposes. It is shown that a portfolio characterizedby a signed graph of positive and negative edges that is structurallybalanced is characteristically more predictable. Investors whoundertake a portfolio position with all positively correlatedsecurities do so with the intention to speculate on the upside(or downside). If the portfolio consists of negative edges andis balanced, then it is likely that the position has a hedgingdisposition within it. On the other hand, an unbalanced signedgraph is representative of an investment portfolio which ischaracteristically unpredictable. 相似文献
76.
Johan Helsing 《BIT Numerical Mathematics》2006,46(2):307-323
A sparse mesh-neighbour based approximate inverse preconditioner is proposed for a type of dense matrices whose entries come
from the evaluation of a slowly decaying free space Green’s function at randomly placed points in a unit cell. By approximating
distant potential fields originating at closely spaced sources in a certain way, the preconditioner is given properties similar
to, or better than, those of a standard least squares approximate inverse preconditioner while its setup cost is only that
of a diagonal block approximate inverse preconditioner. Numerical experiments on iterative solutions of linear systems with
up to four million unknowns illustrate how the new preconditioner drastically outperforms standard approximate inverse preconditioners
of otherwise similar construction, and especially so when the preconditioners are very sparse.
AMS subject classification (2000) 65F10, 65R20, 65F35, 78A30 相似文献
77.
Examples are worked out using a new equation proposed in the previous paper to show that it has new physical predictions for mesoscopic systems. 相似文献
78.
杨庆余 《徐州师范大学学报(自然科学版)》2002,20(1):49-53
沃纳·海森伯是被公认为 2 0世纪最具创新能力的思想家之一 ,他从修改经典分析力学的途径创立了量子力学的矩阵形式 ,并提出了著名的“不确定原理”.通过对海森伯在量子力学领域这两项重要发现过程的描述 ,来展示这位伟大思想家敏锐的思维历程和独特的科研风格 . 相似文献
79.
We investigate the dynamics of the Λ system driven by two resonant laser fields in presence of dissipation for coupling strengths where the rotating‐wave approximation starts to break down. This regime is characterised by Rabi frequencies being approximately equal or smaller than the field frequencies. A systematic procedure to obtain an expansion for the solution of the Bloch evolution equations of the system is presented. The lowest contribution results to be the well‐known rotating‐wave approximation. The method is based on a semi‐classical treatment of the problem, and its predictions are interpreted fully quantum mechanically. The theory is illustrated by a detailed study of the disappearance of coherent population trapping as the intensities of the fields increase. 相似文献
80.