铟吸附氢钝化Si(100)表面的结构和稳定性研究

采用第一性原理理论研究了In吸附氢钝化的Si(100)面的结构和稳定性.对In原子吸附结构的计算表明不同的重构表面其吸附结构也是不同的:In在H/Si(100)-(2×1)面的吸附能高于In在H/Si(100)-(1×1)面的吸附能;由于氢原子对硅表面的钝化作用,使得In在Si衬底的外延生长被破坏,In原子易在衬底表面形成团簇.对In原子是否会向衬底扩散并与H原子发生交换的研究结果表明:In原子吸附于H/Si(100)表面比与H原子发生交换具有更稳定的能量.因此,在平衡条件下,In原子不会与H原子发生交换.     

4H-SiC(0001)(3×3)重构的原子能态

为了探索SiC表面的结构和原子的能态,在650 ℃条件下,用低能电子衍射(LEED仪),观察到4H-SiC(0001)(3×3)重构面的LEED图样,利用配备有XPS设备的电子能量分析器,记录SiC(0001)(3×3)重构的角分辨X射线光电子能谱(XPS),得出该结构中Si2p和C1s的能态结构,进而发现SiC(0001)(3×3)重构面仅由硅原子形成,是在扭转的硅增层上的Si四聚物.通过比较体内和表面Si2p态的光电子能谱,得出表面Si2p态的漂移能量.     

4H-SiC(000(3×3)重构的原子能态

为了探索SiC表面的结构和原子的能态,在650℃条件下,用低能电子衍射(LEED仪),观察到4H-SiC(0001)(3×3)重构面的LEED图样,利用配备有XPS设备的电子能量分析器,记录SiC(0001)(3×3)重构的角分辨X射线光电子能谱(XPS),得出该结构中Si2p和C1s的能态结构,进而发现SiC(0001)(3×3)重构面仅由硅原子形成,是在扭转的硅增层上的Si四聚物.通过比较体内和表面Si2p态的光电子能谱,得出表面Si2p态的漂移能量.     

Ag在Si(001)-(2×1)表面化学吸附的第一性原理研究

用紧束缚下的Muffin-tin轨道线性组合方法研究了0.5个单层Ag原子在Si(001)-(2×1)表面的化学吸附.计算了Ag原子在不同位置时吸附体系的能量.结果表明,Ag原子在cave位时吸附最稳定,在Ag/Si(001)界面不存在Ag-Si混合层,Ag/Si(001)界面为突变界面.同时对电子转移情况和层投影态密...     

(PSTT10/45)4 多层薄膜铁电性研究

以LaNiO3做缓冲层,用射频磁控溅射法在SiO2/Si(100)衬底上制备出[0.9Pb(Sc0.5Ta0.5)O3-0.1PbTiO3/0.55Pb(Sc0.5Ta0.5)O3-0.45PbTiO3]4铁电多层薄膜.采用两步法在峰值温度800 ℃对薄膜进行退火.通过x射线衍射分析了薄膜的物相结构,通过电滞回线和漏电流曲线对薄膜的铁电性能进行了测量.研究发现,薄膜展现出高度(100)取向的钙钛矿结构和增强的铁电性,其剩余极化2Pr=26.2 μc/cm2,矫顽场2Ec=53.9 kV/cm,100 kV/cm下漏电流密度为1.87×10-4A/cm2.分析了铁电性增强和漏电流增大的可能原因.     

SiC(0001)(3~1/2×3~1/2)R30°结构的XPS分析

不断加热富硅SiC(0001)样品,分别用低能电子衍射(LEED)仪,扫描隧道显微镜(STM)观察,当加热到950℃时,出现SiC(0001)(3×3)R30°重构面的LEED和STM图样.利用X射线光电子能谱仪,记录发自SiC(0001)(3×3)R30°结构的角分辨X射线光电子能谱(XPS).采用最小二乘法,对内层能级的能量进行解旋,使其与实验数据拟合.分析实验结果,得出SiC(0001)(3×3)R30°结构中Si2p和C1s的能态结构,并与体内的Si2p和C1s的能态进行比较,得出表面Si2p态的能量漂移,进而发现SiC(0001)(3×3)R30°重构面仅由硅原子形成.     

Au—Si界面的室温反应

本文利用XPS研究了在超高真空条件下形成的Au—Si(113)界面初始阶段的室温反应,测量了Si2p、2S和Au4f光电子发射峰的强度和能量位置随Au复盖量的变化。所有的结果都表明,与Au—Si(111)和Au—Si(100)系统一样,存在一个发生界面室温反应的临界Au厚度～5ML,从而推断,这个现象可能是Au—Si界面形成过程的普遍特性。根据我们的实验结果,还讨论了Au—Si界面形成的可能模型。     

Tl在Si(111)面吸附特性理论研究

Ⅲ族金属元素(如Al,Ga和In)在Si表面的吸附长期以来一直受到众多理论和实验研究者的关注,最近,该族最重的元素铊(Tl)在Si(111)面吸附的独特性质引起了人们的极大兴趣.通过低能电子衍射(LEED),Visikovskiy等人[1]发现Tl吸附在Si(111)表面时由于外加直流电压极性的转换表面结构在(1×1)和(√3×√3)之间存在可逆的结构改变,与Tl同族的In在表面电迁移后形成具有(4×1)结构的表面硅化物,是不可逆的.     

Si在Si（111）表面吸附过程的分子动力学模拟

利用Tersoff半经验多体相互作用势和分子动力学模拟方法研究了荷能的硅原子在Si(111)表面的吸附过程.对100K时,初始入射动能分别为5,15,25,30eV的硅原子从6个不同位置轰击Si(111)表面进行了模拟,观察到了硅原子在Si(111)表面形成的吸附结构,并讨论了不同入射位置和入射能量对吸附结构的影响.结果表明,硅原子相对于表面不同的局部构型发生不同的碰撞过程,而硅原子入射能量的提高有利于成键过程的发生,从原子尺度模拟了沉积机制.     

Si低指数面氢吸附稳定性第一性原理研究

利用局域密度近似第一性原理方法,研究了氢在Si低指数面(100)、(110)、(111)上的吸附结构.用两种不同的势(US-PP和PAW)对Si晶格常数优化,计算表明两种势对Si晶格常数的影响较小(仅为0.002 nm).US-PP势总能计算表明:对于Si体系,清洁Si表面的(111)面最稳定;随氢环境的改变(氢化学势的不同),表面稳定结构也随着变化,与实验结果相一致.     

Markedness and its Interpretation in Language Use

Language markedness is a common phenomenon in languages, and is reflected from hearing, vision and sense, i.e. the variation in the three aspects such as phonology, morphology and semantics. This paper focuses on the interpretation of markedness in language use following the three perspectives, i.e. pragmatic interpretation, psychological interpretation and cognitive interpretation, with an aim to define the function of markedness.     

Features of Women's language

Language is a means of verbal communication. People use language to communicate with each other. In the society, no two speakers are exactly alike in the way of speaking. Some differences are due to age, gender, statue and personality. Above all, gender is one of the obvious reasons. The writer of this paper tries to describe the features of women＇s language from these perspectives： pronunciation, intonation, diction, subjects, grammar and discourse. From the discussion of the features of women＇s language, more attention should be paid to language use in social context. What＇s more, the linguistic phenomena in a speaking community can be understood more thoroughly.     

低渗透非均质砂岩油藏启动压力梯度研究

理论推导与室内实验相结合,建立了低渗透非均质砂岩油藏启动压力梯度确定方法。首先借助油藏流场与电场相似的原理,推导了非均质砂岩油藏启动压力梯度计算公式。其次基于稳定流实验方法,建立了非均质砂岩油藏启动压力梯度测试方法。结果表明:低渗透非均质砂岩油藏的启动压力梯度确定遵循两个等效原则。平面非均质油藏的启动压力梯度等于各级渗透率段的启动压力梯度关于长度的加权平均;纵向非均质油藏的启动压力梯度等于各渗透率层的启动压力梯度关于渗透率与渗流面积乘积的加权平均。研究成果可用于有效指导低渗透非均质砂岩油藏的合理井距确定,促进该类油藏的高效开发。     

On Tragic Consciousness In The Works By Ernest Hemingway

As an American modern novelist who were famous in the literary world, Hemingway was not a person who always followed the trend but a sharp observer. At the same time, he was a tragedy maestro, he paid great attention on existence, fate and end-result. The dramatis personae's tragedy of his works was an extreme limit by all means tragedy on the meaning of fearless challenge that failed. The beauty of tragedy was not produced on the destruction of life, but now this kind of value was in the impact activity. They performed for the reader about the tragedy on challenging for the limit and the death.     

Achieving Unusual States of Matter Under High Pressure

正The periodicity of the elements and the non-reactivity of the inner-shell electrons are two related principles of chemistry,rooted in the atomic shell structure.Within compounds,Group I elements,for example,invariably assume the+1 oxidation state,and their chemical properties differ completely from those of the p-block elements.These general rules govern our understanding of chemical structures and reactions.Using first principles calcula-     

Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations

We have developed an adiabatic connection to formulate the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations.This formulation of the exchange-correlation energy opens a new channel for density functional approximations based on the many-body perturbation theory.We illustrate the potential of such approaches with an approximation based on the particle-particle Random Phase Approximation(pp-RPA).This re-     

Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach

正The electronic and nuclear(structural/vibrational)response of 1D-3D nanoscale systems to electric fields gives rise to a host of optical,mechanical,spectral,etc.properties that are of high theoretical and applied interest.Due to the computational difficulty of treating such large systems it is convenient to model them as infinite and periodic(at least,in first approximation).The fundamental theoretical/computational problem in doing so is that     

On the Thermodynamic Limit for Responses to Static Electromagnetic Fields

For molecular systems,the quantum-mechanical treatment of their responses to static electromagnetic fields usually employs a scalar-potential treatment of the electric field and a vector-potential treatment of the magnetic field.Although the potential for each field separately is associated with the choice of an(unphysical)origin,the precise choice of the origin for the electrostatic field has little consequences for the results.This is different for the     

Call for Papers

<正>"The Journal of Shanghai Normal University:Mathematics"is published by Shanghai Normal University as regular issues of The Journal of Shanghai Normal University each year from 2014 in English.The editors-in-chief of the issues are professors Yuhao Cong and Maoan Han.The Journal of Shanghai Normal University was started in 1958 with     

Journal of Donghua University ( English Edition) Contents of Volume 31

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