碳电极桥接富勒烯分子C_(36)的电子学特性研究  

Electronics characteristics of fullerene C_(36) bridged between carbon electrodes

作　　者：王成峰[1] 周爱[2] 王利光[1] 陈国庆[1] 

机构地区：[1]江南大学理学院,无锡214122 [2]哈尔滨工程大学理学院,哈尔滨150001

出　　处：《黑龙江大学自然科学学报》2013年第6期815-818,826,共5页Journal of Natural Science of Heilongjiang University

基　　金：国家自然科学基金资助项目(61275094);中央高校基础科研专项资金资助项目(JUSRP310);教育部创新培养资助项目(201210295075)

摘　　要：以碳电极桥接富勒烯C36为研究对象,利用第一性原理的密度泛函理论B3LYP基组方法对分子桥的电子传输谱、态密度进行了理论计算,得出不同状态下的电子传输谱线和态密度。结果表明,碳电极桥接富勒烯C36器件具有良好的电子输运特性。通过计算碳电极桥接富勒烯C36纳米器件的伏安特性,发现电导随电压的变化出现了振荡现象,这一结果符合纳米器件传导量子化的原理。For taking carbon electrode bridging fullerenes C36, molecule bridge＇ s electronic transport spectrum and density of states are calculated theoretically, on the base of the first-principle density functional theory B3LYP basis set method. Electronic transport spectra line and the density of states under different states are obtained, and these illustrate that carbon electrode bridging fullerene C36 devices have good electronic transport properties. Besides, Volt-ampere characteristics of the carbon electrode bridging fullerene C36 nano devices are also obtained, which presents an oscillation phenomenon of conductance along with the change of voltage. This result is coincident with the principle of nano device conduction quantization.

关 键 词：密度泛函理论 富勒烯C36 态密度 电子传输 

分 类 号：O189.1[理学—数学]