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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。

Hence, the first and second generations of anglicized people will still be influenced by their ethnic cultures, thus other people will not be able to see the full anglicize effects on them (In other words, most of the first and second generations of anglicized people will not feel and think that they are being anglicized).

因此，第一及第二代英语化者还会受本族文化的影响，其他人因此将无法从他们身上看到英语化的全面作用（換句话说，第一及第二代英语化者多数不会觉得，也不会认为，本身被英语化了）。

Hirotomo Baoqing County of Heilongjiang Province is located in the Sanjiang Plain Agricultural Co., the hinterland of the "Tianfu of the county" in Baoqing Chinese White Pumpkin Seeds, No. 14,16 big market and large reservoirs. The company of "quality survival, reputation and development" principle, and always adhere to the "credit first, customer first" philosophy for the majority of domestic and overseas services, our company main white pumpkin seed, angular seeds, roasted seeds and nuts, etc. agricultural and sideline products, exports and angular white pumpkin seed watermelon seed.

黑龙江省宝清县广友农副产品有限公司座落在三江平原腹地的"天府之县"宝清，中国白瓜籽大市场内14、16号大库，公司本着"以质量求生存，以信誉求发展"的原则，始终坚持"信誉第一，用户至上"的理念为广大的国内外客商服务，我公司主营白瓜籽、角瓜籽、炒货等农副产品，对外出口白瓜籽和角瓜籽。

The Korean war is the first large-scale armed struggle between the eastern and western groups; it is the first and only anti-communism hot war that Britian and America both participated during the cold war.

朝鲜战争是冷战时期东西方两大阵营之间进行的第一次大规模的武装较量，而且也是英美之间在冷战期间所进行的第一次也是唯一一次共同参与的反对共产主义的热战。

In the Office for the Dead doe is the first word in the antiphon for the first nocturn of matins.

在为死者每日七次的祈祷中，dirige 是为第一次宵祷而启应轮流吟唱颂歌的首词。

He settled first in Antioch, where he heard Apollinaris of Laodicea, one of the first exegetes of that time and not yet separated from the Church.

他首先在解决安提阿，在那里他听到Apollinaris的老底嘉，第一个exegetes的时间，还没有脱离教会。

Jackson saw himself as directly representing the common man. He had risen from poverty and was the first president who lived west of the Appalachians. Many of his supporters and their leaders were from the same area. The nation's political power center was shifting to the West. Jackson's 1829 inauguration was the first to be attended by masses of people.

杰克森将自己当作一般人民的代表，他从贫困家庭出生、是第一位来自西部阿帕拉契山区的总统，许多支持者与人民领袖也都是来自那个地区的人民，美国的政治权力中心转移至西部地区；杰克森在1829年的就职典礼、是第一次有许多人民参加的总统就职大典。

Combining the definition of CWT and the derivative property of convolution, we constructed a general method to calculate the approximate derivative of signal through CWT by using the first and second derivative of Gaussian function, Haar, and the first derivative of three-order-Spline function as wavelets. As compared with the other approaches of calculating derivative, which include the numerical differentiation, polynomial filters, Fourier transform, and the recently proposed DWT method, fast calculation and simple mathematical operation were remarkable advantages of CWT method. For the signal corrupted by severe noise (Signal-toNoise Ratio=5), the satisfactory results could also obtained via CWT method through appropriately adiusting the dilations.

在此基础上，(1)结合连续小波变换的特点和卷积的微分性质，提出了使用Gaussian函数的一阶和二阶导数，Haar和三次样条函数的一阶导数作为小波函数的连续小波变换计算信号近似导数的一般性方法，与其他导数计算方法(包括数字微分法，多项式滤波法，Fourier变换法和离散小波变换法)相比，本法简单便捷，计算速度快，对于噪声含量较高的信号(S/N为5)，只要适当调节尺度即可获得比较满意的结果。

The first step, of course, the first Department of apron.

第一步当然，在停机坪第一部。

He had realized that the words:"one of six to eight" under the first picture in the book connected the hare in some way to Katherine of Aragon, the first of Henry VIII's six wives.

他曾认识到那本书里第一幅图画下面的那些词"一、六、八"在某些方面将这个野兔和阿拉甘的凯撒英，即亨利八世的六个妻子当中的第一个妻子，联系起来。

Lugalbanda was a god and shepherd king of Uruk where he was worshipped for over a thousand years.

Lugalbanda 是神和被崇拜了一千年多 Uruk古埃及喜克索王朝国王。

I am coming just now,' and went on perfuming himself with Hunut, then he came and sat.

我来只是现在，'歼灭战perfuming自己与胡努特，那麼，他来到和SAT 。