Computational investigations of different iron oxide–coronene nanoclusters: a DFT study

Abstract This study utilizes density functional theory (DFT) to investigate the adsorption of iron oxide clusters on the surface of coronene nanocages. The study explores five different adsorption geometries (P 1 –P 5 ) using the B3PW91/6-311G (d, p) approach, comparing them to pure coronene. Electronic properties, including energy (hf), HOMO, LUMO, Fermi level, HOMO–LUMO gap, vertical ionization potential, electron affinity, chemical hardness, softness, and chemical potential, were analyzed compared to native coronene nanocages. The calculations revealed strong chemisorption in P1, attributed to significant charge transfer from coronene to the metal atom, resulting in altered positions of HOMOs and LUMOs and a reduced HOMO–LUMO gap ( E gap ). Across all geometries (P 1 –P 5 ), electronic densities in HOMOs were concentrated on iron oxides, while in LUMOs, the electronic cloud was distributed throughout the structure. The diffusion of d-electrons from iron contributed to a more diffuse structure and a lower HOMO–LUMO gap ( E gap ), indicating N-type conduction. Global indices demonstrated increased reactivity of iron oxide–adsorbed coronene nanocages compared to native, unbound coronene.