Plane-wave final state for photoemission from nonplanar molecules at a metal-organic interface
Plane-wave final state for photoemission from nonplanar molecules at a metal-organic interface
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DOI：
10.1103/physrevb.101.165421
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发表时间：
2020-04-21
影响因子：
3.7
通讯作者：
Reinert, F.
中科院分区：
文献类型：
--
作者：
Metzger, C.;Graus, M.;Reinert, F.
近年来，轨道层析成像方法已成为分析各种分子体系的有用工具。然而，基本的平面波终态在很大程度上被认为只适用于平面分子。在这里，我们证明了从分子C-60吸附在Ag（110）的光电子数据，它确实可以是一个有效的近似真正的三维分子在金属有机界面。通过对全界面的密度泛函理论（DFT）计算和具有更精确终态的光电发射过程的模拟所支持的实验数据的比较，能够确定C-60分子在Ag（110）表面上的单层中的吸附几何形状和取向。此外，电荷转移到分子中被用来确认提升的t（1u）分子轨道的简并度的DFT计算预测。
In recent years, the method of orbital tomography has been a useful tool for the analysis of a variety of molecular systems. However, the underlying plane-wave final state has been largely expected to be applicable to planar molecules only. Here, we demonstrate on photoemission data from the molecule C-60 adsorbed on Ag(110) that it can indeed be a valid approximation for truly three-dimensional molecules at a metal-organic interface. A comparison of the experimental data supported by density functional theory (DFT) calculations of the full interface and simulations of the photoemission process with a more exact final state enables the determination of the adsorption geometry and orientation of the C-60 molecules in a monolayer on the Ag(110) surface. Additionally, charge transfer into the molecules is used to confirm the lifting in degeneracy of the t(1u) molecular orbitals as predicted by DFT calculations.