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中文摘要：
运用第一性原理密度泛函理论结合非平衡格林函数方法,对3个Si原子构成的直线链耦合在Au（100）面形成的三明治结构的纳米结点的电子输运进行计算.结果得到结点电导随距离的变化,当dz=1.584 nm时,结合能最小,结构最稳定,此时Si-Si键长为0.216 nm,Si-Au键长为0.227 nm,电导为0.729 G0（G0 =2e2/h）,其电子传输通道主要由Si原子的px、py轨道电子构成;随着外电压的增大,结点的电导减小,而其Ⅰ-Ⅴ曲线表现出线性特征.
英文摘要：
Electron transport in a linear atomic chain composed of 3 silicon atoms and sandwiched between gold electrodes is investigated with combination of density functional theory and non-equilibrium Green＇s function method. Relationship of conductance with distance is calculated. It shows that： At a distance of 1. 584 nm, binding energy of junctions is minimum, structure is the most stable, Si-Si bond length is 0. 216 nm, Si-Au bond length is 0. 227 nm, conductance is 0. 729 Go （Go = 2e2/h）, electron transport channels mainly consist of p,, py orbital electrons of Si atoms. With increase of voltage conductance decreases and I-V curve of nanoscale junctions at equilibrium position shows linear feature.
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