Institute of Solid State Physics
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SS22 WS22 SS23 WS23 SS24 WS24 Guidelines for Master Students
Subphthalocyanine on Different Metal Surfaces The detailed energetics of a metal-organic interface is influenced by multiple factors such as the nature of the interaction between the metal and the molecule as well as the geometry of the adsorbed molecule. Here we present our results from ab-initio calculations that analyze the adsorption of Chloroboron-Subphthalocyanine (SubPc) on Cu(100), Cu(111) and Ag(111) surfaces. SubPc is a suitable candidate for elucidating the interplay of the aforementioned aspects since, upon adsorption, its cone-shaped geometry changes substantially. Interestingly, the magnitude and manner of this geometry change is linked closely to the underlying substrate thus providing valuable insight into the role of substrates in adsorption. Other than visible changes in geometry, the findings are also instructive when compared in terms of adsorption energetics, change in electronic structure and resultant modification of the substrate’s work function for all three systems. Additionally, we also highlight the formation of hybridized metal-molecule states at the interface which is, surprisingly, absent in absence of van der Waals interactions. |
