Renormalization of molecular electronic levels at metal-molecule interfaces
Renormalization of molecular electronic levels at metal-molecule interfaces
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DOI：
10.1103/physrevlett.97.216405
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发表时间：
2006-11-24
影响因子：
8.6
通讯作者：
Louie, Steven G.
中科院分区：
文献类型：
--
作者：
Neaton, J. B.;Hybertsen, Mark S.;Louie, Steven G.
使用电子自能的 GW 近似计算苯在石墨 (0001) 上的电子结构。石墨上的苯准粒子能隙预计为 7.2 eV，比气相计算值 10.5 eV 大幅降低。这种减少是由电子关联能的变化引起的，而相应的 Kohn-Sham 能隙完全不存在这种效应。对于弱耦合分子，这种相关能的变化可以描述为表面偏振效应。经典的图像势模型说明了其他共轭分子对石墨的影响。
The electronic structure of benzene on graphite (0001) is computed using the GW approximation for the electron self-energy. The benzene quasiparticle energy gap is predicted to be 7.2 eV on graphite, substantially reduced from its calculated gas-phase value of 10.5 eV. This decrease is caused by a change in electronic correlation energy, an effect completely absent from the corresponding Kohn-Sham gap. For weakly coupled molecules, this correlation energy change can be described as a surface polarization effect. A classical image potential model illustrates the impact for other conjugated molecules on graphite.