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Dependence of Electric Properties of Al Atomic Chains on Structure of Chain-Electrode Junction

机译:铝原子链电学性质对链电极结结构的影响

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We carried out ab initio calculations of the electric properties of Al atomic chains connected to electrodes by the boundary-matching scattering-state density functional method developed by our group. We examined two adsorption sites on Al(001), hollow and on-top sites, and found that the current-voltage characteristics of the chain are significantly different between the two sites. We also found that the current-voltage characteristics, potential shift and energy shift of the peak of the local density of states are correlated with one another.
机译:我们通过我们小组开发的边界匹配散射态密度泛函方法对从电极连接的铝原子链的电性能进行了从头算。我们检查了Al(001)上的两个吸附位点:中空位和顶部位,发现链的电流-电压特性在两个位点之间显着不同。我们还发现,局部状态密度峰值的电流-电压特性,电位偏移和能量偏移彼此相关。

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