含苯巯基分子电子输运性质研究.doc

含苯巯基分子电子输运性质的研究 摘 要 密度泛函理论(DFT)给多电子体系电子结构的理论研究提供了一种有效的方法，它在物理和化学等领域都有广泛的应用，特别是成功用于研究分子和团簇的性质，20世纪90年代，交换关联能的引入使密度泛函理论的计算结果更加趋近于实验结果，密度泛函理论是目前多种领域中较成功的电子结构计算方法。随着计算机性能的快速提高，由于密度泛函理论计算量适中、计算精度较高，目前已开发出ATK、ADF等多种DFT计算软件。团簇由于尺寸在原子和宏观体系之间，属于微纳尺度或介观物理范畴，其性质具有多样性和奇异性，因此成为研究的重点和热点。 本论文研究的对象是几种含有苯环的巯基分子，由分子中两个对称的H原子被S原子替换形成。我们用ATK和VNL软件对各分子进行了模拟。之后，将分子置于一对Au(111)电极之间，形成两电极系统，结合分子电子学，用密度泛函理论和非平衡态格林函数相结合的第一性原理计算方法，对该系统的输运性质进行了详细研究。论文的工作主要包括以下几方面： 在考察各分子的S原子连接到Au电极(111)面的位置中，分别对空位和顶位进行了计算，发现在Au电极(111)面的空位处连接能量最低，结构最稳定。 计算了非极化情况下两电极系统的态密度和透射系数，根据计算结果，态密度有变化，这说明能级的变化；对透射系数的研究表明，两电极系统存在不同程度的谐振隧穿现象，其中Au-SC6H4S-Au的电子透射性最强。 选取了含有苯环的三种巯基分子作为分子桥，，，: 含苯巯基分子；电子输运；第一性原理；透射率；电流-电压曲线 First Principles Investigations of The Transport Properties of XC6H4X Molecular Abstract Density Functional Theory(DFT)is an effective method of studying the electron structure of many-electron system.With this theory,the properties of a many-electron system can be determined by using functionals,which in this case is spatially dependent on electron density.Since the 1990’s,when the exchange and correlation interactions were used in the approximation,the results of DFT calculations for solid-state systems agreed more satisfactorily with experimental data. DFT is now a successful method for electronic structure calculations in chemistry and solid-state physics.With the rapid development of computer hardware and software,a variety of DFT calculation software has been developed,such as ATK,ADF etc.Clusters,because of the size,which is between atomic and macro system, with its own diversity and singular nature,become the important research object. We have performed first-principles calculations on the reconstructed molecule of benzene.We made up a new molecule of XC6H4X by replacing two symmetrical H atoms in the benzene molecule by S,Se and Te.We have built the simulation of XC6H4X by ATK and VNL,and we have optimized the structure of XC6H4X.Then we have built two Co(001)electrodes beside the XC6H4X,which constru