原子密度

We have discussed the changes of spin density and atomic charge on B-site as the crystal parameters are individually expanded or compressed from 0.02% to 0.2%(and, from 0.5%~5.5%).

单晶格及双晶格的计算中，虽然随著晶格膨胀或压缩的维度的增加，Mn中的电子自旋密度和原子电荷的变化均趋缓，但整体而言电子自旋密度仍然受到晶格参数的高度影响。

This project was established based on the first cooperative development of optical in situ real time detecting technique probing the atomic scale layer-by-layer epitaxy growth of oxide film. Over the last three years, we have given full play to the advantages and characteristics of both sides and have finished the assumptions and plans of this subject satisfactorily. 1. In Institute of Physics, we set up advanced oblique-incidence reflectivity difference equipment and wrote one data acquisition procedure that made the simultaneous detection of optical signal and RHEED signal into reality. 2. The first observation of sustained oscillations over hundreds of monolayers in both real and imaginary signals during the epitaxy growth of SrNb0.1Ti0.9O3 on SrTiO3 substrate in LMBE testifies that oblique-incidence is an excellent method to detect and monitor film epitaxy growth real time. 3. For the first time, we verify that oblique-incidence reflectivity difference method can be used to monitor the layer-by-layer growth mode during continuous growth through the correspondence between optical signals to atomic or molecular step edge density on the growth surface. 4. Phenomenological analysis shows that optical signals comprise three parts, the first is proportional to the average thickness of the film and depends on the bulk phase dielectric response; the second is proportional to the coverage of terraces and depends on the dielectric response of atoms or unit cells in the terrace; the third is proportional to the coverage of step edges and depends on the effective dielectric response of atoms or unit cells at step edges. This makes oblique-incident reflectivity difference technique a quantitative macroscopic method to monitor film growth.

中文摘要：本课题是在合作首次发展了氧化物薄膜原子尺度层状外延生长光学原位实时探测方法的基础上立项的，三年来，我们充分发挥双方的优势和特点，圆满完成了课题的设想和计划。1、在物理所建立了一套先进的光反射差法装置，编写了计算机系统的数据采集程序，实现了两路光学信号和RHEED数据的同步采集和显示。2、用激光分子束外延在SrTiO3基底上生长SrNb0.1Ti0.9O3薄膜，首次观测到连续外延几百个原胞层，周期振荡的光反射差实部和虚部信号，证明了光反射差法是一种能原位实时探测与监控薄膜层状外延生长的好方法。3、首次验证了通过对生长表面原子或分子台阶密度的响应，光反射差法可用于原位实时监测在连续生长条件下薄膜的层式生长模式。4、通过唯象理论的研究，证明光反射差信号由三项组成，第一项只与薄膜的平均厚度和宏观光学电介质常数有关；第二项与分子台阶面覆盖度和台阶面上分子层的光学电介质常数有关；第三项与台阶边缘的覆盖度成正比，并和在台阶边缘的分子的有效光学介电常数有关。

Substitutional impurities have changed the local density distribution of adatom and vacancy, which will somewhat influence nucleation and further change the growth model and the atomistic state of the film.

替位杂质改变了表面吸附原子与空位缺陷的区域分布及密度分布，这将一定程度的影响表面原子的成核，进而改变薄膜的生长模式以及薄膜的微观状态。

If we increase the energy of incident atoms reasonably, which will enlarge adatom yields, vacancy yields and their distribution area, layer by layer growth model will be advanced .B. Influence of substitutional impurities on the stability of noble metals'(111) surface.

在一定范围内适当地提高沉积原子的能量，将有助于扩大表面吸附原子及空位缺陷的产额及分布区域，有利于提高形核密度，降低晶核尺寸，促进薄膜的层状生长。

Then, inhibition mechanism and the relations between inhibition efficiency and molecular structure of inhibition of carbon steel in chlorhydric acid by benzene nitriles and quaternary ammonium salts are studied from microscope through quantum chemistry calculation, and according to the results, theory predicting and proof testing of a benzene nitrile (2-benzo butyl nitrile) are made.

利用Hansch关系的研究结果表明，苯腈类化合物在盐酸溶液中对碳钢缓蚀的缓蚀效率，可用苯腈类化合物氰基氮原子的净电荷密度和分子最高占据轨道能量或分子最低空轨道能量构成的表达式表达。量子化学计算研究结果表明：1、苯腈类化合物在盐酸溶液中对碳钢缓蚀的缓蚀机理可能是：苯腈类化合物分子以其氰基氮原子上的电子提供给铁的3d空轨道，形成配位键；同时铁的3d轨道上的电子提供给苯腈类化合物分子的能量最低空轨道，形成&反馈键&。

Comparative study of the properties of both ground and excited states of metal-free indoline dyes for dyesensitized solar cells revealed: as the number of rhodanine rings increases, the energy difference between HOMO and LUMO decreases and there is a red shift in the absorption spectrum with the binding energy increased, and the transition dipole moment decreased; Based on an analysis of cha...

对比研究吲哚染料的基态和激发态性质，揭示了随着绕丹宁环数目的增加，HOMO和LUMO的能量差减少，吸收光谱红移，但是束缚能增加，跃迁偶极矩减少；依据电荷差分密度，电荷和能量从苯乙烯转移到吲哚环和绕丹宁；电子空穴相干性主要表现在吲哚环和绕丹宁环，对于吲哚染料系统，存在一个绕丹宁环的体系的激子数目为30个原子，带有两个绕丹宁环的体系激子数目有40个原子。

In this thesis, the effect of vacancy concentration on elastic properties of aluminum under high pressures (from–15 GPa to 20 GPa) is studied by means of MD simulation. The embedded-atom model is employed to describe inter-atomic interaction in face-centered cubic aluminum.

本论文运用分子动力学方法，采用嵌入原子模型描述原子之间的相互作用势，在0-15GPa压强范围，对面心立方结构金属铝中空位密度对其弹性性质的影响进行了计算模拟。

We define a novel valence δiv through connecting quantum chemical parameters with molecular connectivity index and apply it to the QSRR of alcohol, ketone, ester compounds.

最后，本论文还把量子化学指数用于分子连接指数的改进，以原子的电荷密度为该原子点价的方法对醇、酯、酮类化合物的QSRR关系进行了研究，所得模型的相关性也比较理想。

Using density functional theory, the adsorption of cyanide on the different sites of Cu(100) surface was studied with end-on and side-on geometries.

采用密度泛函方法，以原子簇Cu14 为模拟表面，对CN自由基分子在垂直和平行Cu( 10 0 )表面不同位置的吸附情况进行了研究，结果表明：通过原子C垂直吸附在表面的顶位是其最佳吸附方式，吸附后CN键振动频率发生蓝移；而其它吸附方式中CN键振动频率均发生红移。

His other contributions include relativistic cosmology, capillary action, critical opalescence, classical problems of statistical mechanics and their application to quantum theory, an explanation of the Brownian movement of molecules, atomic transition probabilities, the quantum theory of a monatomic gas, thermal properties of light with low radiation density (which laid the foundation for the photon theory), a theory of radiation including stimulated emission, the conception of a unified field theory, and the geometrization of physics.

的经典问题和它们的量子理论的应用，解释了布朗分子运动，原子跃进概率，单原子气体的量子论，地辐射密度的光的热性质，包括受激发射的放射理论，统一场论的概念和物力几何化。爱因斯坦写了多于50篇的科学著作，也包括非科学的书。1999年爱因斯坦被时代杂志封为&世纪人物&，一份有卓越成就的物理学家的民意测验封他为无论何时都是最伟大的物理学家。现代文化认为&爱因斯坦&和天才是同一个意思。

Since historical times,England ,where the early inhabitants were Celts, has been conquered three times .

从有历史以来，英国，在此地早期居住的是凯尔特人，已经被征服了三次。

Bluetooth OBEX File Transfer Enables the sending and receiving of files on your phone via Bluetooth.

蓝牙OBEX文件移动允许经过蓝牙传送和接受文件。。。。