【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。更多还原

【Abstract】 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 C36devices have good electronic transport properties. Besides,Volt-ampere characteristics of the carbon electrode bridging fullerene C36nano 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.更多还原