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arXiv 0811.3114cond-mat.mes-hall
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基于密度泛函理论的分子结库仑阻塞体系屏蔽效应

Screening effects in a density functional theory based description of molecular junctions in the Coulomb blockade regime

R. Stadler, V. geskin, J. Cornil

摘要:

最近,我们介绍了一种基于密度泛函理论(DFT)和非平衡格林函数技术(NEGF)的方法来计算单分子纳米结在库仑阻塞(CB)机制下的加成能。在这里,我们将这种方法应用于苯分子平行于两个铝fcc(111)表面,并在不同的距离,讨论了距离依赖性在我们的计算方面的静电屏蔽效应。表面附近的附加能量减少了约2倍,这与以前报道的计算采用计算上要求更高的准粒子描述。

英文摘要:

We recently introduced a method based on density functional theory (DFT) and non-equilibrium Green's function techniques (NEGF) for calculating the addition energies of single molecule nano-junctions in the Coulomb blockade (CB) regime. Here we apply this approach to benzene molecules lying parallel and at various distances from two aluminum fcc (111) surfaces, and discuss the distance dependence in our calculations in terms of electrostatic screening effects. The addition energies near the surface are reduced by about a factor of two, which is comparable to previously reported calculations employing a computationally far more demanding quasi-particle description.

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