Ground state structures and photoelectron spectroscopy of [Com(coronene)]- complexes

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Materials Science

Background:

• Coronene-supported metal complexes are of interest for their unique electronic and magnetic properties.
• Understanding the interplay between metal atoms and polycyclic aromatic hydrocarbons is crucial for designing novel materials.

Purpose of the Study:

• To investigate the structure and properties of neutral and negatively charged cobalt-coronene (Co_m(coronene)) complexes.
• To compare the behavior of cobalt complexes with previously studied iron-coronene systems.
• To validate theoretical calculations with experimental data.

Main Methods:

• Density Functional Theory (DFT) with generalized gradient approximation for theoretical calculations.
• Photoelectron Spectroscopy (PES) of mass-selected anions for experimental analysis.
• Synergistic approach combining theoretical modeling and experimental spectroscopy.

Main Results:

• Geometries of cobalt-coronene complexes differ from iron-coronene complexes.
• Cobalt atoms and dimers preferentially bind to eta2-bridge sites on the coronene molecule.
• Ferromagnetic magnetic coupling was observed between cobalt atoms, similar to iron systems.
• Calculated vertical detachment energies and adiabatic electron affinities align with experimental findings.

Conclusions:

• Cobalt-coronene complexes possess distinct structural and electronic characteristics compared to their iron counterparts.
• The study confirms the preference for eta2-bridge binding sites in cobalt-coronene systems.
• The synergistic approach validates the accuracy of theoretical predictions for these metal-organic complexes.