Abstract
A systematic study on CoO n species for n = 1–5 in neutral and (mono)anionic forms has been performed using hybrid exchange-correlation functional in density functional theory. The ground-state structures are obtained, and their stabilities are analyzed against dissociation to O atom and O2 molecule. We find that Co can bind stably up to four O atoms, expanding its oxidation state to +8. The adiabatic electron affinities of CoO n and vertical detachment energies of $$ {\text{CoO}}_{n}^{ - } $$ reveal their superhalogen behavior for n ≥ 3 due to extra electron delocalization over O atoms. CoO n superhalogens can be used to form a new class of complex compounds. This idea is demonstrated by formation of stable LiCoO4 complex by interacting Li atom with CoO4 superhalogen.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
