摘要
利用基于第一性原理的密度泛函理论(DFT)和非平衡格林函数(NEGF)方法对富勒烯C_(32)分子及在C_(32)的距离最远的两个碳原子处外接Li电极的C_(32)分子器件进行了电子结构、电子传输性质的研究.设计了C_(32)笼内嵌入Mg原子,外接Li电极的分子器件.通过计算,得出了两个分子器件的电子传输谱,分析了它们的电子结构和电子输运特性.说明了C_(32)分子器件的电子传输主要集中于C_(32)分子的壳表上,并且分子球的内侧和外侧的电子传输相近似.在C_(32)分子内部嵌入Mg原子后,分子器件的电子传输仍主要集中在分子表面上,但在系统Mg@C_(32)中,表面内侧的电子传输要比表面外侧的电子传输强.
The density functional theory based on the first principle and nonequilibrium Green's function is used to study the electronic structure and electronic transmission of C_(32) molecule and C_(32) molecule bridged between two Li electrodes. A novel molecule device, i. e the C_(32) cage with a Mg atom embedded. The transmission spectra and the molecular orbital distributions of the molecule devices are obtained. The results show that the conductivities of C_(32) mainly concentrate on the molecular shell, and the electronic transmission on the inner surface is similar to that on the outside surface. The electronic transmission of Mg@ C_(32) also mainly concentrates on the molecular shell, but the electronic transmission on the inner surface is higher than that on the outside surface.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2009年第1期50-56,共7页
Journal of Atomic and Molecular Physics
基金
国家重点基础研究发展规划(973计划)项目(2003CB716204)
教育部国际合作研究项目(20060360563)
南京大学固体微结构物理国家重点实验室项目(M06008)
关键词
C32分子器件
非平衡格林函数
密度泛函理论
电子传输
电子结构
C_(32) molecular device
nonequilibrium Green's function
density functional theory
electronic transmission
electronic structure
