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金属电极-原子线-金属电极体系密度泛函研究

Study on Density Functional Method of Metal-atom Wire-metal System
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摘要 分子轨道的空间扩展情况和原子线上电荷布居在实际上决定了分子器件的性质.本文对几种Al金属电极 原子线 Al金属电极体系进行了合理简化,构造出了类似单分子的模型,然后对模型使用分子动力学方法进行构型优化,进而对给出的几种优化结构使用密度泛函方法进行了计算.通过对HOMO和LUMO、HOMO和LUMO能隙以及HOMO和LUMO附近态密度分布定性分析,描述了体系电子结构和输运特性.结果显示,电极与原子线连接处的不同结构类型将会对体系的电输运性质产生较大影响. A wire containing several carbon atoms, which is attached by two aluminum electrodes from both sides, is theoretically studied by a method using the density functional theory. It is found that the different structure of the electrode will greatly change the energy level structure and the density of states. In contrast to this the free wire case also is calculated, and a closer energy level which in turn cause a big density of states is found. It is well known that a bigger density of states means a higher conductance.The results also show that the detail structure of electrodes cannot be neglected.
作者 方诚 陆启飞
出处 《烟台大学学报(自然科学与工程版)》 CAS 2003年第3期180-184,共5页 Journal of Yantai University(Natural Science and Engineering Edition)
基金 山东省青年奖励基金资助(WL01k2).
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