该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
第一章介绍了介观纳米体系的结构和性质特征，特别是电子输运性质。
In chapter one, we introduce typical structure of mesoscopic nano-systems and their characteristics, especially their transport properties.
使用基于密度泛函理论的第一原理平面波赝势法，研究了W原子链的结构稳定性和电子结构性质。
The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.
原子和核结构的少体理论方法改进后用以研究磁场下包含三个电子的二维量子点的电子性质。
The few-body theory has been extended to study the electronic properties of the quantum dots subjected to a magnetic field, which contains three electrons.
团簇纳米材料的各种性质，不仅与其尺寸大小有关，还与其精确的原子构型和电子结构有关。
The property of cluster-assemble material not only relates to the size of its building block, but rely on the accurate atomic and electronic configuration of clusters.
本论文《高等植物光合作用能量传递机理和团簇分子电子结构性质的研究》分为上下两篇。
The dissertation, "the study of photosynthesis mechanism of higher plants and electronic structure properties of clusters", has two parts.
本文介绍了碳纳米管的结构和性质，对碳纳米管的制备现状、表征及其在电子领域的应用做了详细的回顾。
In this paper, structure and properties of CNTs were summarized shortly. Relatively detailed review was given on preparation, characterization and applications of CNTs in electronic field.
用量子化学从头计算方法研究B_8N _(12)的几何构型、电子结构和振动光谱，讨论其稳定性和化学反应性质。
The geometry, electronic structure and vibrational spectrum of B_8N_ (12) cluster were studied by using quantum chemical ab initio method, and its stability and properties were discussed.
过渡金属硫化物类富勒烯，由于其独特的分子结构、电子结构及电、磁学性质和潜在的应用前景，因而成为当前富勒烯研究的一个热点课题。
Transitional metal sulfide fullerene-like compounds have been a topic issue due to their unique molecular structure, unusual electronic and magnetic properties as well as potential application.
分析认为两阴极不同的发射机制及其所特有的材料性质和结构导致其发射电子束均匀性的差异。
It was believed that the different mechanism, characteristics and configuration between the carbon fiber cathode and the stainless steel cathode caused the difference of emission uniformity.
目前对氮化硅材料的电子结构和光学性质的第一性原理研究较少，特别是碳掺杂的氮化硅材料的第一性原理研究更少。
However, the electrical structure and optical properties of Si3N4 have not been investigated in detail by the first principles theory.
采用表面张力仪、热分析仪对共聚物的表面张力和热力学性质进行分析，利用红外光谱、透射电子显微镜对共聚物的结构和形貌进行了表征。
The surface tension and thermal characteristic of copolymer are analyzed by using surface tension-meter and TA. The structure and transmission morphology are characterized by using IR and TEM.
电子计算机利用所提供的物理和几何性质计算出结构中每一节点的位移，再由这些位移计算出力矩、剪力、轴向力和应力。
With given physical and geometrical characteristics, the displacements of each joint in the structure can be obtained with a computer.
利用X射线衍射仪、扫描电子显微镜和荧光分光光度计对样品的晶体结构和光学性质进行了分析。
The structural and optical characteristics were studied by X-ray diffraction, scanning electron microscopy and Photoluminescence spectrum.
分析讨论了晶体结构，电子能带，态密度和光学性质与掺杂元素种类和掺杂量之间的关系。
The electronic bands, density of states and optical properties are obtained accordingly, and the doping-effects on the electrical and optical properties also are analysed.
分析讨论了晶体结构，电子能带，态密度和光学性质与掺杂元素种类和掺杂量之间的关系。
The electronic bands, density of states and optical properties are obtained accordingly, and the doping-effects on the electrical and optical properties also are analysed.
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