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中国物理学会期刊

Si4团簇电子输运性质的第一性原理计算

CSTR: 32037.14.aps.62.140504

First-principles calculations of the electron transport through Si4 cluster

CSTR: 32037.14.aps.62.140504
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  • 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=12.004 Å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 Å.

     

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