We report the atomic properties of various cobalt oxynitride stoichiometries calculated using the Vienna Ab-initio Simulation Package (VASP) and density functional theory (DFT) approximations. Calculations were performed on zinc blende Co8N4O4 crystal structures. Ground state energies, core binding energies, and density of states plots are analyzed to understand cobalt oxynitride conditions and properties. This data will be compared to experimental surface analysis data, and possible future applications will be assessed.

Computational study of cobalt oxynitrides

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.