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采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)方法对嵌入Na和Mg的富勒烯C_(32)分子Mg@C_(32)和Na@C_(32)连接面电极Au(1,1,1)所构成的分子器件进行了电子结构与传输特性的理论研究.得出了2个分子桥的电子结构、电子传输概率及伏安(Ⅰ-Ⅴ)特性.分析了影响电子结构与电子传输特性的因素.结果表明,金属Mg原子和Na原子的嵌入都大大增强了C_(32)分子的电子传输性能.
(32) and Na @ C_ (32) of the fullerene embedded in Na and Mg were investigated by using the DFT and NEGF methods based on first principles. The electronic structure and transmission properties of molecular devices composed of Au (1,1,1) have been investigated theoretically.The electronic structures, electron transport probabilities and voltammetric (Ⅰ-Ⅴ) properties of two molecular bridges have been obtained. The factors influencing the electronic structure and electron transport properties were analyzed.The results showed that the insertion of metal Mg atoms and Na atoms greatly enhanced the electron transport properties of C 32 molecules.