空富勒烯C_(36)和嵌入Mg原子的C_(36)分子的电子学特性研究  

Electronic properties of empty fullerene C_(36) and embedded Mg atom C_(36)

作　　者：陈蕾[1] 霍新霞[1] Terence K S W 王利光[1] 

机构地区：[1]江南大学理学院,无锡214122 [2]新加坡南洋理工大学电气与电子工程学院,新加坡639798

出　　处：《原子与分子物理学报》2013年第3期359-364,共6页Journal of Atomic and Molecular Physics

基　　金：国家重点基础研究发展计划(2008CB716204);科技部国际合作项目(2010DFA32920-01);中央高校基础科研专项资金(JUSRP31005)

摘　　要：采用基于密度泛涵理论的第一性原理和非平衡格林函数方法研究了富勒烯C36分子和以金原子面为电极的Au-S-C36-S-Au电子传输系统的电子结构和传输特性.然后将镁原子嵌入C36笼腔内得到了一个新的分子器件Mg@C36,接金电极后建立了它的电子传输系统Au-S-Mg@C36-S-Au,并且得出了这一系统的电子能级、分子轨道分布、传输概率、态密度、伏安特性和电导曲线.结果显示C36和Mg@C36的电子传导主要集中在分子壳上,且系统Au-S-C36-S-Au中的电子传输主要分布在分子壳的外侧,而系统Au-S-Mg@C36-S-Au中的电子传输在分子壳外侧和内侧的近似相同,二个系统都有着非线性的I-V特性和电导曲线.Electronic structure and electron transmission of fullerene molecule C36 bridged between Au e- lectrodes （Au-S-C36-S-Au） are researched, then one Mg atom embedded into C36 to form electron transmission system （Au-- S-- Mg@C36 -- S-- Au） are researched by using First Principle based on densi- ty functional and non--equilibrium Green＇s function. Energy levels, density of state, molecular orbital distribution, electronic transmission, V--I properties and conductivity are obtained. The results show that electronic transmission of C36 and Mg@C36 occur mainly the shell of the fullerene C36. The electrons transport mainly through the outside of the molecule shell in the system Au-S-C36-S-Au, and the electron transmission has uniform distribution approximately on two sides of the molecular shell in sys- tem Au-S-Mg@ C36 -S-Au. Nonlinear I-V property and conductivity are explained in the two transmission systems.

关 键 词：C36分子 电子能级 电子传输 伏安特性 

分 类 号：O641[理学—物理化学]