金属电极-团簇-金属电极纳米体系电子输运的理论研究

项目名称： 金属电极-团簇-金属电极纳米体系电子输运的理论研究

项目编号： No.11204192

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理学I

项目作者： 程艳

作者单位： 四川大学

项目金额： 25万元

中文摘要： 团簇在设计新型的纳米电子结构与纳米电子器件中具有广阔而重要的应用前景。目前，国内外学者仅对少数Ⅳ主族团簇的电子输运进行过研究，对其它团簇（如非金属团簇，金属团簇和二元团簇）的电子输运则鲜有报道，这种情况制约了人们全面了解团簇的电子输运及其机理。本项目拟对典型的非金属团簇-硫团簇S_n，金属团簇-金团簇Au_n和二元团簇-氮化镓团簇Ga_nN_n (2≤n≤10），从原子分子尺度上，对金属电极-团簇-金属电极形成的纳米体系的电子输运特性进行详细的第一性原理研究。我们首先利用第一性原理分子动力学方法模拟得到这些团簇的基态构型，然后利用第一性原理和非平衡格林函数相结合的方法，研究这些团簇与金属电极形成的纳米分子结的结构，进而研究其电子输运机理。本项目为我们深刻和全面了解团簇的电子输运特征，设计以团簇为基本单元的分子器件提供重要的理论依据。

中文关键词： 电子输运；态密度；伏安关系；第一性原理；密度泛函理论

英文摘要： The clusters have broad and important application prospects in the design of new nano-structures and devices in the future. However, up to now, the main domestic and foreign scholars have investigated only on the electronic transport of some Ⅳ semiconductor clusters, few literatures has been found on the electronic transport of other clusters (such as non-metallic clusters, metallic clusters, and binary semiconductor clusters), as is very detrimental to a comprehensive understanding of clusters of electronic transport mechanism. In this project, we will focus on two typical clusters, including S_n , Au_n, and Ga_nN_n (2≤n≤10), starting from the atomic and molecular scale. We will investigate the electronic transport properties in the metal electrode-cluster-metal electrode nanoscale systems in detail from first-principles analysis. Firstly, we will apply first principles molecular dynamics simulations to obtain the ground state stable structures of these clusters. And then, based on these results, we will study the structures of the nanoscale molecular junctions in metal electrode-cluster-metal electrode systems and the electronic tranport mechanism of it by using first-principles calculations and non-equilibrium Green' function method. This project will provide a important theoretical basis for a comprehensive

英文关键词： Electronic transport；Density of state；Volt-ampere relation；First principles；Density functional theory