Emulating porphyrins with a rippled multivacancy graphene system

• Published in: Applied surface science 2018-04, Vol.436, p.1173-1180
• Main Authors: Mombrú, Dominique, Faccio, Ricardo, Mombrú, Alvaro W.
• Format: Article
• Language: English
• Subjects: DFT; Graphene; Iron; Multivacancy; Porphyrin
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2017.12.162

[Display omitted] •Configuration in rippling is the same as the one observed for the unlinked system.•The structural parameters are similar to the corresponding ones in porphyrins.•Fe coordinates to carbon atoms resembling heteroatoms due to charge transfer.•Systems with gas molecules linked, are stable; the one with O2 is the most stable.•The O2 system shows the highest rippling parameter but the lower charge imbalance. The interaction between a complex porphyrin-like system formed by an iron atom and multivacant graphene layer and O2, CO and CO2 molecules is studied, using Density Functional Theory (DFT) calculations. The multivacancy graphene system used for this study, consists in the removal of a 1,4-dimethybenzene-like moiety, in a 6 × 6 supercell. This removal and the structural optimization subsequently performed, yield to a biaxial vacancy, where the location of an iron atom embedded in it, lead to a system with resemblance to iron-porphyrin systems. This similar structure could be used to form complexes where gas molecules are allowed to interact with these iron-octavacant graphene systems. The study focuses on the structure of the system and the net magnetic moment for different gas molecules: O2, CO2 and CO. Rippling in the vacant graphene is enhanced through this interaction.