【摘要】 本文采用密度泛涵理论对富勒烯C₄₀分子进行了结构优化,得到了稳定构型,然后构建了以金原子面为电极的电子输运模型.使用非平衡格林函数方法对构建的电子输运模型进行了电子输运性质的计算,得到了电子透射谱和伏安曲线,并分析了分子器件产生电子输运性质的原因.研究结果发现:C₄₀富勒烯的化学活性明显强于富勒烯C₆₀和C₃₂分子,在一些分子能级处,该分子为一个良导体.更多还原

【Abstract】 The first principle based on the density functional theory（DFT） and nonequilibrium Green’s function method is adopted for analyzing the electronic structure and electronic transmission properties of C₄₀ fullerene bridged between Au（1,1,1） electrodes.In this paper the electronic transmission probability curve and I-V curve are calculated out,and the factors resulted in the electronic transmission characteristic are analyzed.The results show:That the chemical activity of C₄₀ fullerene is stronger than those of C₆₀ and C₃₂ fullerenes.In many molecular energy levels C₄₀ fullerene is a good conductor.更多还原