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Quantifying the relative molecular orbital alignment for molecular junctions with similar chemical linkage to electrodes

机译：量化与电极化学键相似的分子连接的相对分子轨道排列

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摘要

Estimating the relative alignment between the frontier molecular orbitals (MOs) that dominates the charge transport through single-molecule junctions represents a challenge for theory. This requires approaches beyond the widely employed framework provided by the density functional theory, wherein the Kohn–Sham 'orbitals' are treated as if they were real MOs, which is not the case. In this paper, we report results obtained by means of quantum chemical calculations, including the equation-of-motion coupled-cluster singles and doubles, which is the state-of-theart of quantum chemistry for medium-size molecules like those considered here. These theoretical results are validated against data on the MO energy offset relative to the electrodes' Fermi energy extracted from experiments for junctions based on 4,4'-bipyridine and 1,4- dicyanobenzene.
机译：估计支配通过单分子结的电荷传输的前沿分子轨道（MOs）之间的相对排列是理论上的挑战。这需要超越密度泛函理论所提供的广泛采用的框架的方法，在该框架中，Kohn-Sham“轨道”被视为真实的MO，而事实并非如此。在本文中，我们报告了通过量子化学计算获得的结果，包括运动方程组和单，双运动对，这是中等化学分子（如此处考虑的）的量子化学最新技术。这些理论结果根据相对于从基于4,4'-联吡啶和1,4-二氰基苯的结的实验中提取的电极费米能量得出的MO能量偏移数据进行了验证。

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