光电子的

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。

One of the opinions was to reason that the electron configuration of NO molecule is the same as that of Ol molecule based on the fact that NO is isoelectronic with O2+. In the present paper, we suggest, according to ah initio calculation results in combination with UPS, an ordering of the NO molecule orbital, i. e. 5σ being a weak bonding orbital and lying slightly higher in energy than 1π, corresponding to the case of N2 molecule. The...

本文用NO和O_2~从头计算结果以及NO的紫外光电子能谱相结合的方法说明NO的5σ轨道是弱成键轨道，5σ的轨道能稍高于1π轨道能，也就是说NO的能级次序是与N_2分子相同的；NO与O_2~+虽是等电子体，但是能级次序并不相同，因此由O_2~+的能级次序确定NO分子的电子组态是不妥的。

In this dissertation,Co-Cr2O3 and Fe-Cr2O3 granular films with superiorproperties have been successfully fabricated by RF co-sputtering technique underroom and 77K substrate temperatures for the first time.The microstructure,electrical transport and magnetic properties as well as their relation to TMR effectare systematically investigated by various techniques such as X-Ray diffraction,transmission electron microscopy,electrical diffraction,X-Rayphotoelectron spectroscopyand VSM,etc.,the change of electrical transportand magnetic properties in these films with their microstructure is also shown.Someinteresting and valuable results have been obtained after the theoretical fitting ofexperimental data with the existed theory.The temperature dependence of TMReffects in these films and the way to get larger TMR effect is also studied.Our mainprincipal results obtained are as follows:(1)Microstructure and Magnetism

在本论文中，我们采用射频共溅射方法，在室温及77K的衬底温度下首次成功地制备了性能优异的Co-Cr2O3及Fe-Cr2O3系列颗粒薄膜，并利用X-Ray衍射、透射电镜、电子衍射、X-Ray光电子谱及宏观电性及磁性测量等手段详细地研究了Co-Cr2O3颗粒膜的微结构、电性、磁性及它们与TMR效应之间的关系，系统地研究了薄膜的电性和磁性随薄膜微结构的变化，通过实验数据点的理论拟合，得出了一些有价值的物理信息，探讨了磁电阻效应的温度依赖性及获得较大TMR效应的途径，主要内容可概括如下

Five typical coals of low-to-medium rank (Huolinhe brown coal, Majiata non-caking coal, Datong weakly caking coal, Huozhou gas coal, Lingshi fat coal) and their macerals are prepared. The molecular structure and the oxygen functional groups of the selected coals and their macerals are studied by means of the conventional coal properties analysis, chemical analysis and the advanced instrumental methods such as FTIR,XRIK 13C-NMR.N XPS. The molecular structure characteristics, regularities and the results are discussed. Additionally, the total oxygen content and distribution characteristics of different oxygen functional groups in the raw coals and their macerals are studied.

本文中选取了中低变质程度煤中的五种典型煤种——霍林河褐煤、马家塔不粘煤、大同弱粘煤、霍州气煤、灵石肥煤以及它们的不同显微组分作为研究对象，采用了常规的煤质分析、化学分析法以及先进的仪器分析法如傅立叶变换红外光谱、X射线衍射、高分辨固体~(13)C核磁共振谱~(13C-NMR及X光电子能谱等方法，全面地研究分析了所选煤样的惰质组、镜质组的分子结构及煤中氧的赋存形态，得到所选煤样惰质组分的分子结构特征及结构参数，分析比较了惰质组与镜质组在分子结构上的差异性，并讨论了惰质组分的分子结构特征及结构参数随煤变质程度的变化规律；同时，通过研究得到了所选原煤样及其显微组分中总氧含量及各种不同类型含氧官能团的含量分布特征。

Plunder melds and run with this jewel!

掠夺melds和运行与此宝石！

My dream is to be a crazy growing tree and extend at the edge between the city and the forest.

此刻，也许正是在通往天国的路上，我体验着这白色的晕旋。