杂化和分散分子覆盖层的轨道层析成像
Orbital tomography of hybridized and dispersing molecular overlayers
摘要：
利用角分辨光电子能谱实验和\emph{ab-initio}电子结构计算，对Ag（110）和Cu（110）表面并五苯单分子膜进行了比较和对比，确定了分子取向，并明确地将发射归属于特定的轨道。在Ag（110）上，轨道保持基本上孤立的分子状，而在Cu（110）上吸附时观察到强烈的基底增强的分散和轨道修改。我们展示了如何扩展系统的光电发射强度可以模拟，它的行为基本上像孤立的分子调制的频带色散由于分子间的相互作用。
英文摘要：
With angle resolved photoemission experiments and \emph{ab-initio} electronic structure calculations, the pentacene monolayers on Ag(110) and Cu(110) are compared and contrasted allowing the molecular orientation and an unambiguous assignment of emissions to specific orbitals to be made. On Ag(110), the orbitals remain essentially isolated-molecule like, while strong substrate-enhanced dispersion and orbital modification are observed upon adsorption on Cu(110). We show how the photoemission intensity of extended systems can be simulated and that it behaves essentially like that of the isolated molecule modulated by the band dispersion due to intermolecular interactions.
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