Superhalogen properties of CoO n ( n ≥3) species revealed by density functional theory
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1696-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1696-5 | ||
| 245 | 0 | 0 | |a Superhalogen properties of CoO n ( n ≥3) species revealed by density functional theory |h [Elektronische Daten] |c [Ambrish Srivastava, Neeraj Misra] |
| 520 | 3 | |a 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 $$ {\text{CoO}}_{n}^{ - } $$ 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Cobalt oxides |2 nationallicence | |
| 690 | 7 | |a Superhalogen |2 nationallicence | |
| 690 | 7 | |a Lithium complex |2 nationallicence | |
| 690 | 7 | |a Stability |2 nationallicence | |
| 690 | 7 | |a Electron affinity |2 nationallicence | |
| 700 | 1 | |a Srivastava |D Ambrish |u Department of Physics, University of Lucknow, 226007, Lucknow, Uttar Pradesh, India |4 aut | |
| 700 | 1 | |a Misra |D Neeraj |u Department of Physics, University of Lucknow, 226007, Lucknow, Uttar Pradesh, India |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/8(2015-08-01), 1-6 |x 1432-881X |q 134:8<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1696-5 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1696-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Srivastava |D Ambrish |u Department of Physics, University of Lucknow, 226007, Lucknow, Uttar Pradesh, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Misra |D Neeraj |u Department of Physics, University of Lucknow, 226007, Lucknow, Uttar Pradesh, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/8(2015-08-01), 1-6 |x 1432-881X |q 134:8<1 |1 2015 |2 134 |o 214 | ||