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Understanding the photoemission distribution of strongly interacting two-dimensional overlayers

机译：了解强相互作用的二维叠加器的光发射分布

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摘要

Photoemission tomography (PT), the analysis of the photoemission intensity distribution within the plane wave final-state approximation, is being established as a useful tool for extracting the electronic and geometric structure of weakly interacting organic overlayers. Here we present a simple method for extending PT, which until now has been based on the calculations of isolated molecules. By including the substrate and a damped plane-wave final state, we are able to simulate the photoemission intensity distribution of two-dimensional molecular overlayers with both strong intermolecular and molecule-substrate interactions, here demonstrated for the model system 3,4,9,10-perylene-tetracarboxylic dianhydride (PTCDA) on Cu(100). It is shown that the interaction and hybridization of the lowest unoccupied molecular orbital of PTCDA with substrate states leads to its occupation and the formation of a strongly dispersing intermolecular band, whose experimental magnitude of 1.1 eV and fe-space periodicity is well reproduced theoretically.
机译：正在建立对平面波最终状态近似值内的光发射强度分布进行分析的光发射断层扫描（PT），作为提取弱相互作用有机叠加层的电子和几何结构的有用工具。在这里，我们提出了一种扩展PT的简单方法，到目前为止，该方法一直基于孤立分子的计算。通过包括衬底和阻尼平面波最终状态，我们能够模拟具有强烈的分子间和分子-衬底相互作用的二维分子叠加器的光发射强度分布，此处针对模型系统3,4,9进行了演示， Cu（100）上的10-per-四羧酸二酐（PTCDA）。结果表明，PTCDA的最低未占据分子轨道与底物状态的相互作用和杂交导致其占据并形成了强分散的分子间带，其理论量为1.1 eV，且空间周期性为Fe。

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  • 来源
    《Physical review》 |2017年第12期|125402.1-125402.9|共9页
  • 作者

    Daniel Lueftner; Simon Weiß; Xiaosheng Yang; Philipp Hurdax; Vitaliy Feyer; Alexander Gottwald; Georg Koller; Serguei Soubatch; Peter Puschnig; Michael G. Ramsey; F. Stefan Tautz;

  • 作者单位

    Institut fuer Physik, Karl-Franzens-Universitat Graz, NAWI Graz, Universitaetsplatz 5, 8010 Graz, Austria;

    Peter Gruenberg Institut (PGI-3), Forschungszentrum Juelich, 52425 Juelich, Germany,Juelich Aachen Research Alliance (JARA), Fundamentals of Future Information Technology, 52425 Juelich, Germany;

    Peter Gruenberg Institut (PGI-3), Forschungszentrum Juelich, 52425 Juelich, Germany,Juelich Aachen Research Alliance (JARA), Fundamentals of Future Information Technology, 52425 Juelich, Germany;

    Institut fuer Physik, Karl-Franzens-Universitat Graz, NAWI Graz, Universitaetsplatz 5, 8010 Graz, Austria;

    Peter Grunberg Institut (PGl-6), Forschungszentrum Juelich, 52425 Juelich, Germany;

    Physikalisch-Technische Bundesanstalt (PTB), Abbestraße 2-12, 10587 Berlin, Germany;

    Institut fuer Physik, Karl-Franzens-Universitat Graz, NAWI Graz, Universitaetsplatz 5, 8010 Graz, Austria;

    Peter Gruenberg Institut (PGI-3), Forschungszentrum Juelich, 52425 Juelich, Germany,Juelich Aachen Research Alliance (JARA), Fundamentals of Future Information Technology, 52425 Juelich, Germany;

    Institut fuer Physik, Karl-Franzens-Universitat Graz, NAWI Graz, Universitaetsplatz 5, 8010 Graz, Austria;

    Institut fuer Physik, Karl-Franzens-Universitat Graz, NAWI Graz, Universitaetsplatz 5, 8010 Graz, Austria;

    Peter Gruenberg Institut (PGI-3), Forschungszentrum Juelich, 52425 Juelich, Germany,Juelich Aachen Research Alliance (JARA), Fundamentals of Future Information Technology, 52425 Juelich, Germany;

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