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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。

First we depicted one theoretical model of LCoS device, and then working modes of LCoS used as phase-only SLM were selected and optimized by varied the twist angle of liquid crystals and polarized angle due to parameter space method, two working modes, which are suitable to apply LCoS as phase-only SLM, were found, that is (0°, 0°) and (0°, 52°). Theoretical study also showed that the (0°,52°) could be used as a compound device, it behaved property of intensity modulation if a working point was selected appropriately and it behaved property of phase modulation when another wording point was selected. At the same time, this two working modes were studied detailed by extended Jones matrix method.

首先建立了LCoS器件的理论模型，并采用参数空间的方法通过改变液晶的扭曲角度和偏振片的起偏角度选择和优化了LCoS器件用作相位调制的合适的工作模式，找到了两种比较合适的作为相位调制的工作模式----(0°，0°)和(0°，52°)配置。

But the two side of the place have park two cars, so the position much narrower. As I was rather conceived, I failed to enter the place after I tried several times. I block the way to the garage gate by breaking down the car many times, a lot of cars line up and waiting behind me, chirped to me. The angriest thing is that I hit a vehicle of Passat nearby because of carelessness.

我的老毛病犯了，总是对自己估计过高，倒了半天倒不进去，又屡次熄火，把车库的出口也堵住，很多车排着队对我鸣着喇叭，最恼火的是，还不小心把旋旋和旁边一辆帕萨特蹭了。。。。。。

In practice, when coordinates of two angular of two beam of LD/PSD are measured, people can gained the relative position.

在实际测量中，只要测量双光束LD/PSD 在两个角度时光斑的坐标，即可求得两轴的相对位置。

The mutual coherence and angular correlation function of scattered wave from two dimensional non-Gaussian rough surfaces is deduced using the Gram-Charlie distribution, then the pulse scattering from two dimensional rough sea surface is calculated, and pulse broadeding is discussed.

基于Gram-Charlie分布函数并利用三阶统计特性推导出了非Gaussian二维粗糙面的双频互相关和角相关函数的计算公式，并以二维海面为例计算了其对几种典型波形脉冲的散射，讨论了脉冲展宽效应。

For achieve two-wheel balanced function, we used fuzzy control algorithm to program the controlled codes. About the processes of control, the encoders is used to measure the angle and angular velocity of two wheels; the gyroscopei is used to measure the angular velocity of the robot; the inclined angle is got from integrating the angular velocity, and is adjusted by angle got from tiltmeter per second.

在控制流程中，用陀螺仪测量机器人倾斜角速度，透过积分得到机器人倾斜角度，且每隔1秒就用倾斜计测量的角度来校正陀螺仪积分角度，透过马达后方的光学编码器来得知马达转动角度与角速度，将陀螺仪、倾斜计与光学编码器的资讯作为控制器的输入，以模糊控制理论计算后，控制马达转动，以达到动态平衡的目的。

Result The symptoms of congenital oligodontia were clinically classified into two groups: oligodontia with or without systemic syndromes. And the former has two typical kinds of diseases: anhidrotic/hypohidrotic ectodermal dysplasia and Rieger syndrome.

结果 多个牙先天缺失在临床有不同表现：一是合并发育缺陷综合征的先天多个牙缺失，典型病例为无汗少汗型外胚层发育不全和Rieger综合征等，二是作为独立症状出现的先天多个牙缺失。

The animal pole process punched in to the follicle and made a gap on it, and then the whole oocyte got out through this gap. Two forces may response to ovulation: the hydration of jelly space and contraction of follicle. Two MTOC are anchored beneath the animal pole process.

卵母细胞通过动物极突起连接到滤泡上，在脱滤泡作用开始时，卵母细胞动物极突起刺入并穿过滤泡膜，使得滤泡膜表面形成一个缺口，然后整个卵母细胞开始从缺口处挤出。

The two talked animatedly as they walked down to the other end, where Bryant made two free throws.

他们一边走向另一块半场一边激烈交谈着，接着科比要执行两次罚球。

If this is the pressure between the two is too big or anisotropism, you should adjust the pressure between the two; if it is a blanket of backing make UN-uniform, then it should be resurfacing.

如果是二者之间的不张力功不小或不不平衡，不离答调度两者的不张力；如果是橡皮布的衬垫物铺得不平均，那么不离答轻陈铺匀。

The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。