Abstract
Using the first principles calculations, we analyze the structural and electronic properties of a monolayer on Pt substrate, obtained by direct selenization of the Pt(111) surface [Wang et al., Nano Lett. 15, 4013 (2015)]. We demonstrate that in order to reproduce the experimental result that is physisorbed on the surface, the surface must be passivated. We propose that this passivation is most likely due to intercalation of Se atoms between and Pt surface during the selenization process. In this case the mean distance between the Se-passivated surface and is found to be , which is consistent with the distance that can be extracted from the scanning transmission electron microscopy image of the hybrid system, and the adsorption energy is found to fall into physisorption range. Therefore, our findings provide an insight into the synthesis of by direct selenization: A realistic structural model should include a Se-passivated surface and not a clean one.
- Received 7 August 2020
- Accepted 25 August 2020
DOI:https://doi.org/10.1103/PhysRevB.102.115427
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