TY  - INPR
A1  - Song, Young-Joon
A1  - Gallenkamp, Charlotte
A1  - Lleopart, Genís
A1  - Krewald, Vera
A1  - Valentí, Roser
T1  - Influence of graphene on the electronic and magnetic properties of an iron(III) porphyrin chloride complex
T2  - arXiv
N2  - Although iron-based catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent question is the influence of the environment on the electronic structure, and how to describe this properly with computational methods. Here, we study an iron porphyrin chloride complex adsorbed on a graphene sheet using density functional theory calculations to detail how much the electronic structure is influenced by the presence of a graphene layer. Our results indicate that weak interactions due to van der Waals forces dominate between the porphyrin complex and graphene, and only a small amount of charge is transferred between the two entities. Furthermore, the interplay of the ligand field environment, strong p − d hybridization, and correlation effects within the complex are strongly involved in determining the spin state of the iron ion. By bridging molecular chemistry and solid state physics, this study provides first steps towards a joint analysis of the properties of iron-based catalysts from first principles.
Y1  - 2024
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/82428
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-824281
UR  - https://arxiv.org/abs/2402.03544v1
IS  - 2402.03544 Version 1
PB  - arXiv
ER  -