表面

In addition, some modifications on several computational methods are also presented. Using LMTO method the electronic structure of several systems are studied, and some results are obtained. They are: The ideal Nb (100) surface has three surface states, the multi-layer relaxed surface has two surface states. The surface energy of the ideal surface is higher than that of the relaxed surface, that means that the multi-layer relaxed surface is more stable than the former one, which supports the LEED results. The mono-layer relaxed Ag (111) surface is the most stable one among several" stable surface models"presented by several researchers. The surface energy of Ag (111) surface is higher than that of surface Ag (001), which supports some experimental results such as different reaction rate at different surface orientations for the same material. The surafce states of Si (111) surface not only locate near the Fermi level, but also in the valence band, which agrees well with Cohen's conclusion. Si (111)-H is an effective model for analysing the surface states and H adsorbed on the back surface is a good method for improving the convincingness of the results obtained on thinner slab models. The surface stability depends on three different kinds of MoSi〓(001) surfaces, the surface with mono-layer Si is the most stable one, and the surface with Mo at the first layer is the most unstable one among them. These are consistant with the Kemoda's experimental results. The valence bands of clean or K adsorbed CdTe (111) surface agrees well with the synchrotron radiation studies. The surface of CdTe (111) consists of four kinds of surface models which show different surface electronic structures and different surface structure stabilities. The conclusion agrees well with Wu's experimental work. The different absorbed alkali metals on the CdTe (111) surface give different adsorption characteristics which have relations not only with the valence electrons, but also with the core ones of the alkali metals. The electonic structures of Si-C alloys are different from that of Si-Ge alloys, and the energy band gaps of Si-C alloys do not increase linearly with Carbon concentration, our conclusion supports Alexander's results, but conflicts with Soref's one.

现分述如下： LMTO方法及其应用方面：1）通过对Nb（100）表面电子态分析发现清洁理想表面有三个表面态，多层弛豫表面有两个表面态；表面能大小说明多层弛豫表面更稳定，支持了LEED结果。2）通过对采用不同方法获得的几种不同Ag（111）表面稳定结构的表面能计算分析，给出了单层弛豫表面为Ag（111）表面的最稳定结构；从Ag（111）单层弛豫表面和Ag（001）表面的表面能比较，发现了Ag（001）表面表面能要比Ag（111）小的，表明了同种物质不同表面取向将表现出不同物理、化学性质，这是与实验中得出的结论是吻合的，3）通过对Si（111）表面态分析，不仅发现了Si（111）表面不仅具有居于费米能级附近的悬挂键所对应的表面态，而且还有很多表面态位于价带能量范围内，与Cohen等结果一致，H饱和slab模型背表面相当于增加了slab层的厚度，是一有效的变相增加slab层厚的方法，弛豫表面较清洁理想表面价带谱们低能端的少许移动，预示着总能降低，说明弛豫表面较清洁理想表面稳定。4）MoSi〓具有三种表面，从费米能级上态密度值大小得到单层Si表面最稳定，Mo原子为表层原子的表面最不稳定，双层Si原子表面居中的结论，这与Kemoda等人实验结果是一致的。5）通过对CdTe（111）表面表面电子态、表面结构稳定性及表面H、碱金属吸附的电子结构系列研究，不仅得出了CdTe（111）清洁及碱金属K吸附价带谱与同步辐射光电子谱相吻合的结果，而且发现了CdTe（111）表面具有四类不同原子近邻特征，表现出四类不同的表面结构及电子结构特征：不同表面态分布、不同的表面结构稳定性（表层原子与次层原子成三键有一悬挂键的表面要比表层原子与次层原子成一键有三悬挂键稳定（与Wu等人实验结果一致））、不同的H吸附特性。

The major content of this course includes: calculation, measurement and control of solid surface composition, the structure of solid surface, electronic potential, energy band structure and surface energy state of solid, the action between gas and solid surface, chemistry behaviors of molecular on solid surface (chemisorption and catalysis of solid surface), activation and passivation of solid surface, fundamental principle and application of photo and electricity surface reaction, design of solid surface functional materials, and etc.

基本内容包括：固体表面组成计算、测定与调控，固体表面结构表示方法、测定与控制，固体表面电子势和表面态、固体表面能带结构以及固体能带的测定，固体表面的功能、气体-固体表面间的作用以及气体-固体表面作用的研究方法，分子在固体表面上的化学行为(化学吸附和固体表面催化作用)，固体表面的活化与钝化，光电表面化学反应基本原理及应用，固体表面功能材料的设计等领域。

Specifying Surface Goals 规定表面目标 1 In the COSMOSFloWorks design tree, right-click the Goals icon and select Insert Surface Goal.

在COSMOSFloWorks设计树中，右键单击"目标"图标和选择"插入表面目标"。

The topographical parameters have been analyzed by taking into account the thermal effect during the friction process. As the results, three kinds of typical topographical features have been observed for the worn surfaces of C G iron with various P content. Namely, C G iron with 0.05% P, 1.30% P, and 0.70% P show worn surfaces characterized by groove ridge, peak pits and their combined topography. The C G iron specimen with peak pits type worn surface topography showes the lowest wear rate and highest friction coefficient, while that with groove ridge type worn surface topography shows the highest wear rate and lowest friction coefficient. The groove ridge type worn surface has a relatively large value of surface height deviation and void volume ratio and negative large value of skewness, which is contrary to the peak pits topography.

结果表明：度销磨损表面主要呈现犁沟型、孤岛型及二者的混合型3种形貌特征，其中具有孤岛型磨损表面形貌特征的试样的摩擦系数较高，磨损率较低；而具有犁沟型磨损表面形貌特征的试样的摩擦系数最低，磨损率最高，分析表面形貌参数发现：犁沟型表面形貌具有最大的表面高度偏差和表面空隙率及高负值的表面高度分布参数；而孤岛型表面形貌的表面高度偏差和表面空隙率最小，表面高度分布参数为高正值。

The structural and photocatalytic properties of TiO〓 as well as surface acidity were greatly improved by sulfation. SO〓〓/TiO〓 solid superacid with Hammett constant Ho less than -12.14 was prepared by treating the TiO〓 with 1.0mol. L〓 sulfuric acid solution and then calcining at 450℃ for 3h. When compared to unmodified TiO〓, the SO〓〓/TiO〓 superacid catalyst exhibited higher anatase content, smaller crystal size, higher specific surface area, centralized pore size distribution, and the blue-shifted band edge of uv-vis adsorption spectra. Furthermore, the SO〓〓/TiO〓 superacid also showed excellent reaction activity and stability for CH〓Br photocatalytic decomposition even under the moist reaction conditions. The apparent quantum efficiency of SO〓〓/TiO〓 was 10 times of that of TiO〓 catalyst for the photocatalytic degradation of bromomethane. Therefore, the SO〓〓/TiO〓 superacid catalyst is promising for practical application in environmental remediation.It was found that both L and B acid sites exist on SO〓〓/TiO〓 photocatalyst while only L acid sites on TiO〓 photocatalyst. On the basis of experimental results, the synergistic model of superacidic centers was proposed for SO〓〓/TiO〓 photocatalyst to explain the photocatalytic behavior and the mechanism of superacidifing effects, assuming that the adjacent L and B acid sites induced by SO〓〓 comprise cooperatively the superacidic center on superacid photocatalyst. The group cooperation of the superacidic center could strengthen the surface acidity, increase surface acid sites and the adsorbtion of O〓, promote separation of photogenerated electron-hole pair, enhance the interfacial transfer of charges and reversibility of water adsorption. Consequently the excellent photocatalytic activity, reaction stability and resistibility to humidity of SO〓〓/TiO〓 superacid photocatalyst may attributed to the group cooperated effect of the superacidic center on the photocatalyst.

研究结果表明：SO〓〓与TiO〓表面的结合为螯合式双配位结构；TiO〓光催化剂表面经H〓SO〓浸渍处理后，提高了表面酸性，改善了催化剂结构和光催化性能，当H〓SO〓浸渍浓度为1.0mol.L〓、烧结温度为450℃时，可制得SO〓〓/TiO〓超强酸催化剂(H〓＜-12.14)，其结构和光催化活性得到明显改善，与TiO〓相比，SO〓〓/TiO〓光催化剂的锐钛矿含量高、晶粒小、BET比表面积大、孔径分布集中、光谱吸收边蓝移，具有优异的光催化氧化活性、稳定性及抗湿性能，光催化降解溴代甲烷的表观量子效率比TiO〓催化剂提高了一个数量级，是一种有实际应用前景的高效光催化剂；由此提出了SO〓〓/TiO〓超强酸催化剂表面集团协同作用的超强酸中心模型，认为在SO〓〓/TiO〓超强酸催化剂表面，由SO〓〓诱导的相邻L酸中心和B酸中心组成了集团协同作用的超强酸中心，其集团协同作用显著地增强了催化剂表面酸性、增大了表面酸量及O〓吸附量、促进了光生电子和空穴的分离及界面电荷转移，具有可逆吸附水的性能，是SO〓〓/TiO〓超强酸催化剂具有优异的光催化氧化活性、很好的活性稳定性及抗湿性能的重要原因。

The apparent quantum efficiency of SO〓〓/TiO〓 was 10 times of that of TiO〓 catalyst for the photocatalytic degradation of bromomethane. Therefore, the SO〓〓/TiO〓 superacid catalyst is promising for practical application in environmental remediation.It was found that both L and B acid sites exist on SO〓〓/TiO〓 photocatalyst while only L acid sites on TiO〓 photocatalyst. On the basis of experimental results, the synergistic model of superacidic centers was proposed for SO〓〓/TiO〓 photocatalyst to explain the photocatalytic behavior and the mechanism of superacidifing effects, assuming that the adjacent L and B acid sites induced by SO〓〓 comprise cooperatively the superacidic center on superacid photocatalyst. The group cooperation of the superacidic center could strengthen the surface acidity, increase surface acid sites and the adsorbtion of O〓, promote separation of photogenerated electron-hole pair, enhance the interfacial transfer of charges and reversibility of water adsorption. Consequently the excellent photocatalytic activity, reaction stability and resistibility to humidity of SO〓〓/TiO〓 superacid photocatalyst may attributed to the group cooperated effect of the superacidic center on the photocatalyst.

研究结果表明：SO〓〓与TiO〓表面的结合为螯合式双配位结构；TiO〓光催化剂表面经H〓SO〓浸渍处理后，提高了表面酸性，改善了催化剂结构和光催化性能，当H〓SO〓浸渍浓度为1.0mol.L〓、烧结温度为450℃时，可制得SO〓〓/TiO〓超强酸催化剂(H〓＜-12.14)，其结构和光催化活性得到明显改善，与TiO〓相比，SO〓〓/TiO〓光催化剂的锐钛矿含量高、晶粒小、BET比表面积大、孔径分布集中、光谱吸收边蓝移，具有优异的光催化氧化活性、稳定性及抗湿性能，光催化降解溴代甲烷的表观量子效率比TiO〓催化剂提高了一个数量级，是一种有实际应用前景的高效光催化剂；由此提出了SO〓〓/TiO〓超强酸催化剂表面集团协同作用的超强酸中心模型，认为在SO〓〓/TiO〓超强酸催化剂表面，由SO〓〓诱导的相邻L酸中心和B酸中心组成了集团协同作用的超强酸中心，其集团协同作用显著地增强了催化剂表面酸性、增大了表面酸量及O〓吸附量、促进了光生电子和空穴的分离及界面电荷转移，具有可逆吸附水的性能，是SO〓〓/TiO〓超强酸催化剂具有优异的光催化氧化活性、很好的活性稳定性及抗湿性能的重要原因。

On the basis of previously research, this paper re-probe into the mechanism of electro-chemist mechanical manufacturing process, making the rational technological parameter, and developing the manufacturing equipment. Through a lot of technology tests, get a lot of labratory data, accordingly, researched the surface feature of the electro-chemist manufacturing process, and deeply discussed its influence on the work piece feature. The last result is that: the electro-chemist mechanical manufacturing process can reduce the low-frequency component significantly, but on high-frequency component, it has little influence, having obviously positive pole flat effect. After manufacture, the tip parts on the surface of the work piece is cut off, there is micro "high land" shape, the parameter for surface roughness is reduced a lot, the surface outline of the work piece is negative, the bearing length rate is cliffy. Also the surface quality of the work piece is improved. This can help to avoid changing the shape, improve the feature of rub, gear and reduce the time to suit. This would also ensure the precision and result in a longer work piece life.

在以前研究的基础上，本论文重新探讨了电化学机械复合光整加工工艺的机理，确定了较合理的工艺参数，对电化学机械复合光整加工设备进行了改进，通过工艺实验广泛地搜集了大量实验数据，依据实验数据，多角度地研究了电化学机械复合光整加工的表面形貌特点，并且从理论上深入讨论了电化学机械复合光整加工表面形貌对工件工作性能的影响，最后得出的结论为：电化学机械复合光整加工对工件原始表面的低频成分有较大程度的降低，而对高频成分影响较小，有明显的阳极整平作用，被加工工件表面的尖峰状凸起被去除，工件表面呈现出微观&高原型&，表面轮廓不平度高度特性参数大幅度降低，工件表面轮廓分布集中，且呈负偏态，轮廓偏斜度为负值，轮廓支承长度率曲线陡峭，工件的表面质量得到综合改善，这对提高零件的抗接触变形能力、改善摩擦、磨损性能、降低工件的磨合时间、提高工件的精度保持性、延长工件的寿命均有利。

The new opinion and mechanism that the simultaneously adsorption of complex pollution of both organic and heavy metals will be achieved on soil modified with amphoteric surface modifying agent, which have both charged group and organophilic group on one ASMA molecule, were proposed at first time, and its rationality was testified at the same time; The 50% was the critical CTMAB modifying ratio of soil CEC at which the organophilic bond modifying mechanism was emerged; The thermodynamic characteristics of adsorption of OPT and HMP on OMS were discovered ; The study revealed the surface peculiarity of OMS that the modifying agent were distributed at uneven scatter mode and multi-characters surface were coexisted on surface of OMS, revealed the adsorption peculiarity of OMS that multi-mechanisms were coexisted, confirmed the unequal charge amount modifying mode of OMS in which dual-modifying mechanism of both ion exchange and OPB were processed at the same time, and confirmed that the adsorption hobby to CTMAB was higher than that to Ca2+ on Lou soil.

首次提出了用两性表面修饰剂对土壤进行修饰改性，利用两性表面修饰剂所具有的荷电基团和疏水基团达到对土壤中有机、重金属污染物同时吸附的思路和机理，并通过实验证实了所提设想的合理性；发现了土壤CEC值的50%修饰比例是CTMAB开始显现以疏水键机制对土土样表面进行修饰的临界点；揭示了有机修饰改性土对有机物、重金属吸附过程的热力学特征，填补了该项研究工作的空白；阐明了修饰剂在改性土表面呈分散态的非均匀分布，改性土表面具有不同性质表面共存的表面特征和对污染物多机制共存的吸附特征，确定了阳离子表面修饰剂在土表面的修饰是一种离子交换和疏水键结合两种机制相伴并行且为非等电荷量交换的修饰反应模式，以及土具有对CTMAB的吸附偏好性远大于对钙离子吸附偏好性的特征。

The encapsulated TiO〓 particles by polymer were obtained with soapless emulsion polymerization of methyl methacrylate in water in the presence of the pretreated TiO〓 particles.

一种是用偶联剂钛酸丁酯对亲水性TiO〓粒子进行预处理，钛酸丁酯与TiO〓表面羟基反应，交联到TiO〓粒子表面，使TiO〓粒子表面由亲水性转变为憎水性，改善无机粉体与有机单体的亲合性，再进行TiO〓存在下甲基丙烯酸甲酯的无皂乳液聚合，即可得到TiO〓-PMMA复合粒子：另一种方法是用表面活性剂对TiO〓进行预处理，再进行TiO〓粒子存在下甲基丙烯酸甲酯的无皂乳液聚合，TiO〓粒子表面可形成一层均匀的聚合物膜，提出了包覆机理，指出单体在无机粉体表面发生聚合的关键是预先在粒子表面形成聚合场所，即吸附一层表面活性剂。

Some important questions are discussed, such as, the common characteristics and distinctions of the surface ripples on the (001) surfaces of the carbides, the effects of the surface ripple on the surface energy and the surficial charge distribution, the change trends of the cohesive energy and surface energy of the carbides and their surfaces, an...

讨论了不同碳化物表面褶皱的共同特征和相互差别、碳化物表面褶皱的产生对表面电子分布情况和表面能的影响、碳化物的结合能和表面能的变化趋势、以及表面能与结合能之间的关系。提出了块体结合能和表面褶皱程度两种因素共同影响和决定IVB和VB过渡族金属碳化物(001)表面能的观点。

The concept of equivalent rotationally rigidity is offered and the formula of rotationally rigidity is obtained.

主要做了如下几个方面的工作：对伸臂位于顶部的单层框架—筒体模型进行分析，提出了等效转动约束的概念和转动约束刚度的表达式。

Male cats normally do not need aftercare with the exception of the night after the anesthetic.

男猫通常不需要善后除了晚上的麻醉。