Nice work. Did you use dispersion corrections for the DFT calculations? I would assume that it is necessary, since for the U-shaped molecules there will be a large amount of intramolecular dispersion, while plane configuration shows more intermolecular dispersion interactions.
Hi Fabian! Thanks a lot for your comment! Some technical details about the DFT calculations were not specified in the poster. Geometry optimizations and the follow-up single point calculations were performed with Grimme's D2 correction to account for non-covalent interactions. For the geometry optimizations, from which Eads values are computed, spin polarization and a k-point mesh of 3x3x1 was used. Whereas, the single point calculations from which the change in work function is obtained (with 5 graphene layers and over 1000 atoms) were done within the gamma point and with a dipole correction in the z direction (perpendicular to the surface). With best regards, Martin.-
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