金属电极原子线金属电极系统的第一性原理研究  

First Principle Study on Metallic ElectrodeAtomic WireMetallic Electrode System

作　　者：陆启飞[1] 戴振宏[1] 孙金祚[1] 

机构地区：[1]烟台大学光电信息科学技术学院,山东烟台264005

出　　处：《烟台大学学报（自然科学与工程版）》2003年第2期109-113,共5页Journal of Yantai University(Natural Science and Engineering Edition)

基　　金：国家自然科学基金资助项目(10074064);山东省青年奖励基金资助项目(WL01k2).

摘　　要：桥接到金属电极上的原子线,在纳米电子学中被视作一种分子联结,是当前低维系统电子输运研究中的热点.本文对金属电极 原子线 金属电极系统进行了简化,合理地构造出简单的类似分子的模型,利用传统的量子化学从头计算方法,计算了金属电极 原子线 金属电极的能级结构、电极与原子线间的轨道能量、电荷转移以及布居分析.计算结果表明:原子线在连接不同结构类型的电极后电荷转移明显不同,体现了不同电极与原子线的相互作用,这些不同于以前的理论结果.The atomic wire bridged two metal electrodes is regarded as molecular junction in the nanoelectronics, and is focused on the study of lowdimensional electron transport field nowadays. Based on the traditional abinitio theories the case of carbon atomic wire which attached to two silver electrodes is calculated.The metallic electrodeatomic wiremetallic electrode system is constructed as a simple model which is similar to a single molecule, then the properties of the system, e.g. energy structure, orbital energy and the charge distribution are calculated. Our calculation explicitly shows a different result comparing with the former theoretical one. In our result the charge distribution is obviously different when the wire is connected with the different kinds of electrodes, so the different interaction between different kinds of electrodes is showed.

关 键 词：金属电极-原子线-金属电极系统 第一性原理 纳米电子学 电子输运 能级结构 电荷转移 

分 类 号：O561.1[理学—原子与分子物理]