Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session F66: Towards Application: Organics and Surfaces
8:00 AM–10:48 AM,
Tuesday, March 15, 2022
Room: Hyatt Regency Hotel -Grant Park D
Chair: Andreas Riemann, Western Washington University
Abstract: F66.00004 : Modeling Intercalated Graphene/O/Ir(111) for Organic Molecular Thin Films
8:36 AM–8:48 AM
(University of Turku)
We demonstrate this approach with F4TCNQ and TTF on Gr/O/Ir(111). We build a surrogate adsorption energy surface (AES) with BOSS and DFT as a function of molecular orientation and translations. In the AES minima, we identify 3 stable configurations of F4TCNQ and 5 of TTF, and find new structures in addition to previously reported configurations. Our study shows that complex intercalated substrates may be approximated with charged freestanding Gr, which can facilitate exhaustive structure search of CTCs.
 A. Kumar et al., ACS Nano 2021, 15, 6, 9945.
 M. Todorović et al., npj Comput. Mater. 2019, 5, 35.
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