Si4团簇电子输运性质的第一性原理计算

First-principles calculations of the electron transport through Si_4 cluster

采用密度泛函理论和非平衡格林函数相结合的方法对Si4团簇与Au(100)电极空位相连的纳米结点的电子输运性质进行了理论模拟计算,得到了纳米结点在不同距离下的几何结构、电子结构、电导、透射谱、电荷转移量;讨论了当距离dz=12.004A时纳米结点的电导、电流随电压的变化关系.

Electron transport properties of Si4 cluster-Au （100） electrode nanojunction is investigated with a combination of density functional theory and non-equilibrium Green’s function method. We calculate the geometric structures, electronic structures, conductances, transmission spectra and charge transfers of Au-Si4-Au nanoscale junctions under different distances. We also discuss the variations of conductance and current with external voltage when the distance of junction is 12.004 A.