TY  - INPR
A1  - Crippa, Lorenzo
A1  - Bae, Hyeonhu
A1  - Wunderlich, Paul
A1  - Mazin, Igor I.
A1  - Yan, Binghai
A1  - Sangiovanni, Giorgio
A1  - Wehling, Tim O.
A1  - Valentí, Roser
T1  - Heterogeneous Ta-dichalcogenide bilayer: heavy fermions or doped Mott physics?
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  - 2023
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/82430
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-824302
UR  - https://arxiv.org/abs/2302.14072v1
IS  - 2302.14072 Version 1
PB  - arXiv
ER  -