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Superhalogen properties of CoO n (n ≥ 3) species revealed by density functional theory

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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.

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Acknowledgments

A. K. Srivastava acknowledges Council of Scientific and Industrial Research (CSIR), New Delhi, India, for a research fellowship [Grant No. 09/107(0359)/2012-EMR-I].

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  1. Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, 226007, India

    Ambrish Kumar Srivastava & Neeraj Misra

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  1. Ambrish Kumar Srivastava
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  2. Neeraj Misra
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Correspondence to Neeraj Misra.

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The manuscript has been prepared as per ethical guidelines. The authors declare no conflict of interests in the publication of this work.

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Srivastava, A.K., Misra, N. Superhalogen properties of CoO n (n ≥ 3) species revealed by density functional theory. Theor Chem Acc 134, 93 (2015). https://doi.org/10.1007/s00214-015-1696-5

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