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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。

ICBC act as inland famous commercial bank,held most bushiness halftone dot and comprehensive client resource,held presently compare advanced data warehouse system ,act as a branch ,xuzhou branch want develop credit card business, first of all energetically promote use advanced data warehouse technique best to learn client effective demand, prepare stipulate for marketing policy,combine at specific business region endue difference ministrant ability,withal torsion gently state subsidiary bank banker"s card trade development slowness, competitive power not strong, market share and enterprise strength unmatched disadvantage complexion with torsion xuzhou branch banker"s card trade development slowness competitive power not powerful ,share of market and enterprise strength unmatched disadvantage situation share of market and enterprise strength unmatched disadvantage complexion.

本文认为,中国工商银行作为国内最大的商业银行,拥有最多的营业网点和广泛的客户资源,拥有目前国际上较为先进的数据仓库系统,作为基层分行的徐州行,要发展信用卡业务,首先应大力提升利用先进的数据仓库技术更好地了解客户的有效需求,从而制订营销策略,并在特定的业务领域提供差异化服务的能力,以扭转徐州分行银行卡业务发展缓慢、竞争力不强、市场份额与企业实力不匹配的不利局面,推动银行卡业务的可持续发展。

Rotational modes are independent of the transverse support stiffnesses of the carrier, ring gear, and sun gear. Translation modes are similarly independent of the rotational support stiffnesses. Large contact ratio do not mean lower mesh force. If either the number of sun or ring gear is not multiple of planet gear, system will run effectively, with lower impaction of tooth mesh in and out.

研究表明:扭转支撑刚度的变化影响系统的转动模态,径向支撑刚度的变化影响系统的位移模态;齿轮间重合度大并不等于轮齿间的受力情况好;行星轮与内齿圈齿数不为行星轮个数的整数被时,轮齿的啮入、啮出对系统的冲击小,系统的效率高。

In this paper we have characterized the structure of various twist interfaces which are composed of (001 ),(011),(111 )-oriented semi-infinite crystals of four face-centered cubic metals Ag, Au, Al, Cu and (001),-oriented semi-infinite crystals of Si respectively with the coincidence site lattice, and calculated their energy with Modified Embedded Atom Method.

本文采用重合位置点阵的方法表征了Ag、Au、Al和Cu四种面心立方金属的(001)、(011)和(111)取向的半无穷大晶体分别与Si的(001)和(111)取向的半无穷大晶体构成的扭转界面的结构,并应用改进嵌入原子法计算了它们的能量。

No,' she repeated, and continued sauntering on, pausing, at intervals, to muse over a bit of moss, or a tuft of blanched grass, or a fungus spreading its bright orange among the heaps of brown foliage; and, ever and anon, her hand was lifted to her averted face.

&不,&她又说,继续向前闲荡着,间或停下来,望着一点青苔,或一丛变白的草,或是在棕黄色的成堆的叶子中间散布着鲜艳的橘黄色的菌沉思着,时不时地,她的手总是抬起到她那扭转过去的脸上去。

February, he integrated in the company after the first session of the shareholders and the board of directors, out of the industry consolidation plan is this: First of all, locked in six companies nationwide implementation of industry consolidation, respectively, the Beijing Long-borne transmission, letter - Four Seas; Shanghai Tuo good media, and the sun Jiaxin; Guangzhou, the moment the media, the media flame.

在对公司内部整顿,将混乱的管理秩序、资金运作、组织架构扭转理顺后,2005年1月,谭智开始运作他的&整合计划&。2月,他在公司整合后的第一届股东会和董事会上,拿出的行业整合计划是这样的:首先,在全国范围锁定6家公司实施行业整合,分别为北京的朗媒传播、信诚四海;上海的拓佳媒体、阳光家信;广州的力矩传媒、圣火传媒。

After researching the proplems above, the standard and systematic theory on erection of hauling system of suspension bridge is formed ,and by application in erection of RengYang bridge "which is domestic first, the third in the world", main cable wire strand was kept well in the erection, record which is,the most quik ever in china or in the world and which can erect eight main cable wire strands in a day was even finished, it guaranteed the high—quality and high—efficient hauling erection in wire strand of RenYang bridge.

经过以上几个方面的研究,初步形成了一套规范化、系统化的悬索桥主缆索股牵引技术研究理论,通过在&中国第一、世界第三&的润扬大桥主缆施工过程中的具体应用,索股形状保持较好,有效地控制了索股乱丝、呼拉圈、扭转等现象的发生,曾实现一天架设8根(单边4根)的国内外最快施工记录,确保了大桥主缆索股优质高效的牵引施工。

Finally, based on the theory of Timoshenko beam, a beam model of this crankshaft is built, which is compared with solid model. The results indicate that this beam model can meet the needs of calculation precision and calculation efficiency. With this beam model, the condition in which real loads are put on the crankshaft is simulated. The displacement curves、velocity curves、acceleration curves of the main journals and the pulley of this crankshaft and torsion vibration curve of the pulley are then gained. With these curves, the dynamic characteristic of the crankshaft is analyzed. The conclusion indicates that this crankshaft has good dynamic characteristic.

最后利用Timoshenko梁理论建立了曲轴的梁单元模型,将此梁单元模型与体单元模型进行了比较,结果表明梁单元模型能够满足精确度和计算效率的要求;利用该梁单元模型,模拟了实际条件下的载荷作用时曲轴的响应,得到了曲轴各主轴颈和皮带轮端的位移、速度、加速度曲线以及皮带轮端的扭转振动曲线,分析了曲轴的动态特性,结论表明该型曲轴具有良好的动态特性。

In order to get a better handle on what pioneering physicists believe about how time really operates, Jerry Bruckheimer and Tony Scott went right to the source: they picked the mega-sized brains of several worldclass physicists, including Dr. Brian Greene, an expert on String Theory and a professor of physics at Columbia University who has written such popular explorations of general relativity and quantum mechanics as The Fabric of the Cosmos and The Elegant Universe.

为更好地理解物理学先驱者的&时空扭转&学说,杰里·布拉克海默和托尼·斯科特对探究理论源头做了很大的努力:他们摘录了世界各国物理学家的论述,包括布赖恩·格林博士,他专攻超弦理论,是哥伦比亚大学的物理学教授,曾出版关于一般相对论和量子力学的科普型读物:《宇宙的结构》和《优雅的宇宙》。

We all know that Hitler's Nazis are leaders, but I seldom clear why he had someone at the last moment of the war still do not surrender, in fact and legend of Frederick the Great, and Frederick the Great at战阵seven years, when have a very unfavorable situation, when he allied British and French naval war at sea, and Frederick the Great was alone with Austria, Russia, France and other countries to counter the army was at stake in Berlin, on the key in the war when Russia State accident death of Queen Elizabeth, his son Peter III, but in turn, assist Frederick the Great, thereby reversing the war, Frederick the Great eventually won the "seven-year war" victory.

希特勒我们都知道是纳碎头领,但是我很少有人清楚他为什么在战争的最后时刻仍然不投降,其实这和腓特烈大帝的传奇有关,腓特烈大帝在七年战阵的时候,当时有着很不利的局面,那时候他的同盟英国和法国海军在海上战争,而腓特烈大帝则独自与奥地利,俄国,法国陆军等国家抗衡,当时的柏林危在旦夕,就在战争的关键时候俄国伊丽莎白女皇意外驾崩,其子彼得三世却反过来帮助腓特烈大帝,从而扭转了战局,腓特烈大帝最终赢得了&七年战争&的胜利。

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推荐网络例句

On the other hand, the more important thing is because the urban housing is a kind of heterogeneity products.

另一方面,更重要的是由于城市住房是一种异质性产品。

Climate histogram is the fall that collects place measure calm value, cent serves as cross axle for a few equal interval, the area that the frequency that the value appears according to place is accumulated and becomes will be determined inside each interval, discharge the graph that rise with post, also be called histogram.

气候直方图是将所收集的降水量测定值,分为几个相等的区间作为横轴,并将各区间内所测定值依所出现的次数累积而成的面积,用柱子排起来的图形,也叫做柱状图。

You rap, you know we are not so good at rapping, huh?

你唱吧,你也知道我们并不那么擅长说唱,对吧?