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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。

At last, by comparing difference of the dissociation energy of anisole and its main fragment ions of the two channels, the theoretical results further demonstrate, in the experiment, that the main dissociation channel of anisole molecular will be formed.

比较两条通道的碎片离子能量的变化，理论验证了实验中苯甲醚分子主要解离通道的合理性。

It points out that it is no more application of the basic solution of elastic problems in the misalignment of material main axis and coordinate axis to orthogonal anisotropic body and puts forward the coordinate translation methods to solve the problems of the misalignment of material main axis and coordinate axis by using Boundary Element Method to solve the problem.

指出了对于正交各向异性体，当材料主轴与坐标轴不重合时，关于弹性问题的基本解不再适用，为了解决这一问题，特提出坐标转换的方法，以求应用边界元法解决材料主轴与坐标轴不一致的问题。

The main ingredient of the framework is a service composition and brokering system architecture, which consists of four main components: the Service Collector/Annotator, the Service Composer, the Inference Engine, and the Execution Engine.

这个架构包含了四个主要的元件：服务搜集与注解者、服务组装者、推论引擎、与执行引擎。

Contrast enhancement was substantially een across all three areas of interest, Wilke said. Anoa analysis of the 11 studies showed no significant difference (p = 0.014) in the aerage Hounsfield unit alue of the main pulmonary artery (380 HU), left pulmonary artery (382 HU), right pulmonary artery (381 HU), distal pulmonary arteries (354 HU), proximal left main artery (410 HU), and the proximal right coronary artery (382 HU).

造影增强大体上正好可以到达三个需要注意的部位，Wilke说。11项研究的方差分析(p = 0.014)显示肺动脉主干（380 HU）的平均Hounsfield单位值没有明显不同。

Want to solve this one problem effectively, must be known afresh and limit the part fixed position between capital anthropomorphize main body and labor anthropomorphize main body and its correlation clearly.

要有效解决这一问题，就必须重新认识和明确界定资本人格化主体与劳动人格化主体之间的角色定位及其相互关系。

Can you just cancel my main dish, and I'll just have the appetizer as the main?

能把我的主菜取消了吗？我拿开胃菜作主菜好了。

Analyses of the water quality variation show that aquiculture is a main source of organic pollution, and the growth of the urban population is the main reason for nutrient pollution.

分析总结了水质污染变化原因，指出衡阳市养殖业的发展成为衡阳段有机污染的重要来源之一，城镇人口增加是营养型污染增加的主要原因。

Sport watch, Swiss-Made automatic movement displaying 6-hour, 30-minute and 60-second subdial, Main dial polished silver-tone hour/minute hands with luminous accents and polished chronograph-seconds sweep hand, Subdials displayed by silver-tone hands, Main dial applied and polished silver-tone luminescent baton markers, White Arabic numbers/indices mark subdials, Red/white numbers and white indices mark outer minute track, Analog date display at 3, Polished silver-tone stainless steel round bezel and case with raised design at case sides, Polished screw-in crown and steel pushers, Stainless steel screw-in 'skeleton' caseback, Sapphire crystal, 200 meters/660 feet water resistant.

运动手表，瑞士制造的自动运动显示6小时，30分钟和60秒的表盘，抛光银主拨号音小时/分钟双手发光口音和抛光计时，秒扫手，Subdials显示的银色色调手，主要应用于拨号和抛光银双色荧光指挥棒标记，白色阿拉伯数字/指数马克subdials，红/白，白指数的数字标记外分钟跟踪，模拟3日期显示，抛光银双色不锈钢圆形边框并设立案件提出了设计方面的情况，抛光螺钉在'在冠和钢铁顶推船，不锈钢螺钉骨架'表壳，蓝宝石水晶，200 meters/660英尺防水。

K, the parent element of 40Arr, has different abundance in coal and argillite, which can be used in analyzing the difference between 40Ar/36Ar values of natural gases produced from coal and argillite, and identifying the main gas source in coal source rocks. In this paper, the forming mechanism of 40Arr and its process of entering into gas pool are discussed, on the basis of which a method for identification of main gas source is developed.

本文系统地讨论了 40Ar的形成机理及其运移进入气藏的过程，利用 40Ar的母体元素 K在煤和煤系泥岩中的丰度差异，分析了以煤和煤系泥岩为母源的天然气 40Ar/36Ar同位素组成上的不同，并利用这种差异对煤系中煤岩或煤系泥岩为源岩的天然气藏的主力源岩进行了判识，继而建立了利用氩同位素组成判识煤系烃源岩主力源岩的方法。

The two-acre Dunbar Community Garden in Little Rock has served as a model for several years.

几年来，坐落于小石城，占地两英亩的邓巴社区菜园树立了一个标杆。

Jerry points to the jacket hanging in the bathroom. It's ruined, and unwearable What?

杰瑞指着洗手间里挂着的夹克，毁了，不能穿了）什么？