中文摘要：

用基于密度泛函理论的非平衡格林函数的方法研究了FeCn和Fe2Cn团簇（n=1,2,…,6）置于两个Al（100）纳米电极之间的输运性质.两类体系的平衡电导分别从n=3,n=2开始,在1.9 G0附近振荡,振荡幅度约为0.1 G0.两类团簇的透射谱随C原子的个数的增加出现相同的变化规律.随着C原子数目的增多,它们的透射谱演化表现出类似的趋势.当n=3时,总的透射系数几乎完全由两个简并的通道贡献.

英文摘要：

Based on a recently developed ab-initio non-equilibrium Green＇s function formalism, we have performed firstprinciples calculations on the transport properties of FeCn and Fe2Cn （n = 1,2,…, 6） clusters coupled with two M（100） electrodes. Equilibrium conductance of the two above system show oscillation behavior from n = 3, n = 2, with an amplitude of oscillation about 0.1 Go. The transmission spectra of these two kinds of clusters show similar character. As the increase of the carbon atoms, their transmission spectra development show similar trend when n = 3, the total transmission spectra is determined totally by two degenerate eigenchannels.