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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。

Assumes that molecules are rigid ball, intermolecular End X are all elastic collision, in addition to the instant of collision, the molecular force can be ignored, then the chemical pure gas, K = 4nd2πkT = 4d2pπ, where: k for XmSkTSm Boltzmann constant, m is molecular weight, d the molecular diameter, n the molecular number density, p the gas pressure, T is thermodynamic temperature.

假定分子是刚性球，分子间完X全是弹性碰撞，除了碰撞瞬间外，分子力可以忽略，那么在化学纯的气体中，K＝4nd2πkT＝4d2pπ，式中：k为XmSkTSm玻耳兹曼常量，m为分子质量，d为分子直径，n为分子数密度，p为气体压强，T为热力学温度。

As the secondary generation host, CD have received considerable attention because of its particular characterization, and the studies on host-guest interaction based on CD had been transferred from the processes and mechanism of inclusion complex between a pair of host and guest to construction of functional supramolecular aggregates, then these will be useful in the design and preparation of molecular machine and molecular devices, such as molecular pinchers, molecular gears, molecular motors and molecular balances, etc.

它的发展也先后经历了冠醚、环糊精、杯芳烃三代主要的主体化合物，环糊精作为超分子化学的第二代主体化合物以其独特的性质而倍受关注，基于环糊精的主-客体相互作用也在研究单一主体与客体包结形成过程及形成机理的基础上，进而追求具有特定功能的超分子聚集体，为设计制备分子钳、分子齿轮、分子马达、分子秤等重要分子器件和分子机器奠定基础。

The major contents contained genomics of medical and industrial important microbes; molecular technology used in uncultivable microbes; virus molecular genetics; Streptomyces molecular genetics; filament fungal molecular genetics; yeast molecular genetics and microbial breeding.

本课程主要讲解医学微生物及工业微生物代表菌株的基因组学；难培养微生物的分子生物学研究技术；病毒分子遗传学；链霉菌分子遗传学；丝状真菌分子遗传学；酵母分子遗传学及微生物育种等内容。

In this dissertation, the efforts were focused on design and synthesis of chiral tmsymmetrical urea, cholic acid and heteroaromatic molecular tweezers and their molecular recognition as well as enantioselective recognition. A series of useful and creative results have been obtained.Three new types of chiral molecular tweezers containing unsymmetrically disubstituted urea unit, four new types of chiral molecular tweezers based on steroid cholic acid and one type of heteroaromatic molecular tweezers involving multiple hydrogen-bonding site have been designed and synthesized.

本文致力于新型手性不对称脲、胆甾和芳杂环类分子钳受体的设计合成及其对阴离子、中性分子和手性分子的识别及对映选择性识别性能研究，取得了一系列具有重要学术意义与应用前景的创新性结果。

The organic molecules with it-conjugated structure are ideal structural units for molecular wires. The asymmetric electronic structure of the molecular junctions is the basic reason for molecular rectification. Rotaxanes and catenanes are ideal structural units for molecular switches. The operation principle of molecular field effect transistors is quantum tunneling, the metal/insulator/mental tunneling is mainly.

具有π-共轭结构的有机分子体系是构造分子导线的理想单元；分子结的电子结构不对称性是分子具有整流特性的根本原因；轮烷和索烃是构造分子开关的理想单元之一；分子场效应晶体管的工作原理是量子隧穿，主要是金属－绝缘体－金属间的隧穿效应。

The seed embryoes were penetrated by 〓 ion beams of 75 MeV/u and the seed endosperms were implanted by the proper degraded 〓 ions, and soluble protein of the seedling in M1 generation was divided into 5 sections to analyze their changes at different molecular weight. 1 In comparison with control, the relative content of the second section (molecular weight is heavier in all sections) of all irradiated materials got down, while the relative content of the fifth section (molecular weight is the lightest) of those went up. 2 The penetrating seeds made the relative content of the first section (molecular weight is the heaviest) and the third section (mid-molecular weight) drop, while the fourth section went up. Moreover, the changes of the third section and the fourth section of the penetrated materials were clearly different from those of the implanted materials. 3 The difference between implanted embryo and implanted endosperm existed in deeper dropping of the first section and higher rising of the fifth section on relative content of soluble protein of the latter. 4 On irradiated materials at lower doses, there were exceptional changes of soluble protein, it may be thought that there was excited effect of low dose.

1.75MeV／u 〓O〓离子经过适当降能后注入小麦种子的不同部位和贯穿整个种子，对其M1代幼苗的可溶性蛋白质组分以及电泳中不同区段蛋白质组分相对含量加以分析，结果表明：1）同对照相比，随着辐照剂量的增加，所有辐照材料第二区段蛋白质组分的相对含量下降；而第五区段蛋白质组分的相对含量升高。2）种子的贯穿处理，同时也引起第一区段和第三区段蛋白质组分相对含量的下降以及第四区段的升高；其中第三、四区段的变化明显区别于注入效应。3）注入胚和胚乳的区别在于后者第一区段蛋白质组分相对含量的较大下降和第五区段的较大提高。4）小剂量辐照的材料，可溶性蛋白质组分的变化异常，可能与低剂量辐射兴奋效应有关。

The invention adopts the technical proposal that the nucleation and process of growth of the molecular sieve are controlled properly by adding crystal seeds containing zeolite beta precursors in the synthetic process of the intergrowth molecular sieve for producing the intergrowth molecular sieve, wherein the proportion of intergrowth phases is adjustable, the synthesized intergrowth molecular sieve adopts the compositions including the following mole relation: nSiO2:Al2O3, where n is between 4 and 400 in the formula, and the method is characterized in that the intergrowth molecular sieve has more than two phases and an XRD diffraction pattern thereof has the d-space maximum value at the lengths of 13.58 -0.1, 11.50 -0.04, 11.21 -0.1, 10.04 -0.1, 9.47 -0.1, 9.09 -0.1, 7.56 -0.1, 6.6 -0.1, 4.5 -0.1, 4.16 -0.05, 3.98 -0.05, 3.86 -0.05, 3.76 -0.04, 3.53 -0.04 and 3.38 -0.02 angstroms, thereby solving the problems properly.

本发明通过采用在共生分子筛合成过程中，加入含β沸石前驱体的晶种，控制好分子筛的成核和生长过程，制备出了一种共生分子筛，其中共生物相比例可调，合成的共生分子筛采用包括以下摩尔关系的组成：nSiO 2 ∶Al 2 O 3 ，式中n＝4～400，其特征在于所述共生分子筛具有两种以上的物相，其XRD衍射图谱在13.58±0.1，11.50±0.04，11.21±0.1，10.04±0.1，9.47±0.1，9.09±0.1，7.56±0.1，6.6±0.1，4.5±0.1，4.16±0.05，3.98±0.05，3.86±0.05，3.76±0.04，3.53±0.04，3.38±0.02埃处有d-间距最大值的技术方案，较好地解决了上述问题。

The invention adopts the technical proposal that the nucleation and process of growth of the molecular sieve are controlled properly by adding crystal seeds containing MCM-22 precursors in the synthetic process of the three-phase intergrowth molecular sieve for producing the three-phase intergrowth molecular sieve, wherein the proportion of intergrowth phases is adjustable, and the synthesized three-phase intergrowth molecular sieve includes compositions having the following mole relation: nSiO2:Al2O3, where n is between 4 and 400 in the formula, wherein the three-phase intergrowth molecular sieve has more than two phases and an XRD diffraction pattern thereof has the d-space maximum value at the lengths of 13.58+-0.1, 12.35+-0.1, 11.21+-0.1, 10.04+-0.1, 9.09+-0.1, 8.83+-0.1, 6.6+-0.1, 6.17+-0.1, 4.5+-0.1, 4.09+-0.05, 3.98+-0.05, 3.86+-0.05, 3.76+-0.04, 3.64+-0.04, 3.47+-0.05, 3.38+-0.02, 3.29+-0.04, 3.19+-0.05 and 2.88+-0.1 angstroms, thereby solving the problems properly.

本发明通过采用在三相共生分子筛合成过程中，加入含MCM-22前驱体的晶种，控制好分子筛的成核和生长过程，制备出了一种三相共生分子筛，其中共生物相比例可调，合成的三相共生分子筛包括以下摩尔关系的组成：nSiO2∶Al2O3，式中n＝4～400，其中所述三相共生分子筛具有两种以上的物相，其XRD衍射图谱在13.58±0.1，12.35±0.1，11.21±0.1，10.04±0.1，9.09±0.1，8.83±0.1，6.6±0.1，6.17±0.1，4.5±0.1，4.09±0.05，3.98±0.05，3.86±0.05，3.76±0.04，3.64±0.04，3.47±0.05，3.38±0.02，3.29±0.04，3.19±0.05，2.88±0.1埃处有d-间距最大值的技术方案，较好地解决了上述问题。

Therefore, the EL spectra of (Znq_2)_4 is wider than that of Znq_2. 4._2 was synthesized. The analysis of molecular spatial structure and the characterization of material performance of_2 and Liq showed that two Liq molecules and two Naq molecules were connected by Na-O-Na bond bridges to form_2. Compared with Liq,_2 exhibits stronger rigidity in planar molecular structure, larger steric hindrance and intermolecular distance, and much smaller molecular polarity, thus resulting in much longer fluorescence lifetime, much higher fluorescence quantum efficiency, wider energy bandgap and better film formability. When used as light-emitting layer in OLED,_2 shows lower formation probability of excited dimmer and exciplex formation than Liq, thus emits bluer light with higher current efficiency than Liq. When_2 ultrathin film is used as electron injection layer in OLED, it exhibits higher current density, higher luminance, lower turn-on voltage and higher current efficiency than Liq ultrathin film for the existence of sodium ions in_2 ultrathin film. 5. The summarization the relationship between molecular spatial structure and material performance of Alq_3,(Znq_2) and Liq, lead the conclusion that the molecular spatial structure of Mq_n affects its material performance in such aspects as the rigidity of planar molecular structure, intermolecular interaction, molecule stacking mode and intermolecular distance.

制备了_2，通过对_2和Liq的分子空间结构与性能进行分析与讨论，发现_2是通过两个Na-O-Na键桥将两个Liq和两个Naq连接构成的，其分子平面结构的刚性程度强于Liq，空间位阻大于Liq，分子之间的距离大于Liq，分子极性远远小于Liq；_2的荧光寿命长于Liq，荧光量子效率高于Liq，成膜性优于Liq；_2的禁带宽度比Liq大，光致发光光谱中_2的最大发射峰较Liq发生蓝移；当_2在OLED中作为发光层时，激发二聚体与激基复合物的生成几率远远小于Liq，发的光比Liq更蓝，电流效率大于Liq；_2超薄膜中有Na离子的存在，与Liq超薄膜相比，当其在OLED中作为电子注入层时，具有更大的电流密度，更高的发光强度，更低的阈值电压和更高的电流效率 5、对上述Alq_3、Znq_2和Liq的分子空间结构与材料性能之间的关系进行了归纳总结，认为Mq_n的分子空间结构主要在分子平面结构的刚性程度，相邻分子之间的相互作用，分子堆叠的方式和分子之间的距离这四个方面影响其性能。

I use an example quoted by Hu Jiaqi:"It is reported that America separates the DNA of a kind of virus by making use of genetic technology and combines it with another kind of DNA. Finally, they get a kind of virulent biological agent called a "pyrotoxin". Someone discloses in private that 20 grams of such a kind of biological agent could result in the global death of 6 billion people due to infection."

我在这里例举胡家奇所引用过的例子："据报道，美国利用转基因技术，将一种病毒的DNA分离出来，与另外一种DNA进行结合，拼结成一种剧毒的"热毒素"生物战剂，且私下有人透露，这种生物战剂只需20克，就可以导致全球60亿人全部感染死亡。"

Waiting, for the queers and the coons and the Reds and the Jews.

等待着疯子和黑人还有红色共产主义者还有犹太人