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In this thesis,based on the DFT+NEGF first-principles method,we construct a lead-molecule-lead sandwich system with single benzene-based molecule to investigate the relationship between the structure and properties of the molecular devices and the factors that influence properties of the molecular devices.Our computational investigations on these molecular devices are primarily concentrated on the effect of contact geometry between molecules and electrodes,the effect of side groups,the effect of different torsion angle between two phenyl rings and the effect of external electric field.This thesis consists of five chapters:In Chapter one,we mainly introduce the research background and development of the molecular electronics,including the experimental fabrication of molecular electronic components and theoretical simulation methods.Afterwards we discuss the questions that need to be solved in this area.Finally,the main contents of this thesis are listed.In Chapter two,we introduce the theoretical methods used in this thesis, including the main first-principles calculation methods,i.e.,the Density-Functionmethod and nonequilibrium Green\'s function.

本论文拟采用密度泛函理论和非平衡格林函数相结合的第一性原理计算方法，选取苯基小分子作为研究对象，构建了金属电极/有机小分子/金属电极三明治结构体系，系统地研究了苯基分子器件结构的改变与分子电输运性质之间的关系以及影响分子器件电输运性质的相关因素，其中重点研究了分子与电极间可能的接触结构改变、官能团、分子间的扭转角以及外电场对苯基分子电输运性质的影响，本论文主要包括以下五个章节的内容：第一章为综述部分，主要介绍了分子电子学产生的背景、分子器件的研究意义、当前研究分子器件的实验和主要理论方法，以及目前在研究分子器件中存在的一些问题，最后给出了本论文的主要研究内容和技术路线。

Advisors from the International Office will be attending three exhibitions in China in March to discuss study opportunities at the University of East Anglia.

东英吉利大学国际办公室顾问将出席3月在中国三个展览，讨论在东英吉利亚大学的学习机会。

We research the reliability of the storage based on analysis of the general ocean storage structure in details; anglicize the structure and discuss the reliability design solution about the NAS and SAN.

本文在仔细分析目前常见的海量存储系统结构的基础上，对系统层面的可靠性进行了探讨；对NAS和SAN的结构进行了分析并讨论了NAS和SAN的可靠性设计方案。

In Chapter one, I discuss the historical background and legislative history of Anglo — American countries and China.

本文第二章分析了我国引入独立董事制度的必要性。

The main works include: In this thesis, we use Finite Difference Time Domain method to study the relationship between diffraction efficiency, angular dispersion and grating constant, to discuss how the grating figure influence the diffraction efficiency, and to research the frequency spectrum characteristic.

主要工作包括：本文分别在垂直入射和自准直入射（光垂直于光栅刻槽面入射）情况下，采用时域有限差分方法，利用商业数值计算软件OptiFDTD对二维闪耀光栅进行了矢量电磁场数值计算，研究了光栅的衍射效率和角色散随光栅常数的变化情况，研究了光栅形状对光栅衍射效率的影响，还讨论了各种光栅的频谱特性。

In this chapter we will discuss angular momentum.

本章将讨论角动量。

We discuss the special case of motion in a plane, because of the angular momentum per unit mass, a, the spinning particles in Kerr spacetime is different form the case in Schwarzschild spacetime.

主要讨论在赤道平面的特殊情况，由于场源具有角动量，自旋粒子在Kerr场中的运动不同于史瓦西场中的情况。

And then on the resin, anhydrous ethanol, as well as the relationship between the conductive toner to discuss and examine its impact on the final performance.

然后对树脂、无水乙醇以及导电碳粉之间的关系进行讨论，研究其对最终性能的影响。

Animadvert on the tow consciousnesses; we will try to discuss the prospect of feminism literature.

并且，借助于对这种现象的批判，本论文将试图继续探讨女性写作在"自恋"与"自虐"之后将向何处去的重大课题。

In this article we will discuss the cause that doubt and animadvert become inner motive force of innovation of science and culture in the dimensionality of paradigm transition, thinking fashion and mentality and emotion.

本文试图从理论范式的转换、思维、心理情绪等三个维度论述怀疑和批判成为科学与文化创新的内推力的原因。

A carrier gas such as nitrogen is directed through line 20 and valve 22 to connect with line 26 and mix with the gas sample.

如氮气之类的载体通过管线20和阀22引入，与管线26相通，与气体样品混合。

But for the most part, knaves and parasites had the command of his fortune

然而支配他的家产的大多是恶棍和寄生虫。