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DC Field | Value | Language |
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dc.contributor.author | Boukhvalov, D. W. | en |
dc.contributor.author | Osipov, V. Y. | en |
dc.contributor.author | Shames, A. I. | en |
dc.contributor.author | Takai, K. | en |
dc.contributor.author | Hayashi, T. | en |
dc.contributor.author | Enoki, T. | en |
dc.date.accessioned | 2021-08-31T15:02:41Z | - |
dc.date.available | 2021-08-31T15:02:41Z | - |
dc.date.issued | 2016 | - |
dc.identifier.citation | Charge transfer and weak bonding between molecular oxygen and graphene zigzag edges at low temperatures / D. W. Boukhvalov, V. Y. Osipov, A. I. Shames, et al. — DOI 10.1016/j.carbon.2016.06.020 // Carbon. — 2016. — Vol. 107. — P. 800-810. | en |
dc.identifier.issn | 86223 | - |
dc.identifier.other | Final | 2 |
dc.identifier.other | All Open Access, Green | 3 |
dc.identifier.other | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84976580770&doi=10.1016%2fj.carbon.2016.06.020&partnerID=40&md5=1a1d9f397eba55e6f18dd6eee40dcd6d | |
dc.identifier.other | http://arxiv.org/pdf/1606.02870 | m |
dc.identifier.uri | http://elar.urfu.ru/handle/10995/102241 | - |
dc.description.abstract | Electron paramagnetic resonance (EPR) study of air-physisorbed defective carbon nano-onions evidences in favor of microwave assisted formation of weakly-bound paramagnetic complexes comprising negatively-charged O2− ions and edge carbon atoms carrying π-electronic spins. These complexes being located on the graphene edges are stable at low temperatures but irreversibly dissociate at temperatures above 50–60 K. These EPR findings are justified by density functional theory (DFT) calculations demonstrating transfer of an electron from the zigzag edge of graphene-like material to oxygen molecule physisorbed on the graphene sheet edge. This charge transfer causes changing the spin state of the adsorbed oxygen molecule from S = 1 to S = 1/2 one. DFT calculations show significant changes of adsorption energy of oxygen molecule and robustness of the charge transfer to variations of the graphene-like substrate morphology (flat and corrugated mono- and bi-layered graphene) as well as edges’ passivation. The presence of H- and COOH- terminated edge carbon sites with such a corrugated substrate morphology allows formation of ZE–O2− paramagnetic complexes characterized by small (<50 meV) binding energies and also explains their irreversible dissociation as revealed by EPR. © 2016 | en |
dc.format.mimetype | application/pdf | en |
dc.language.iso | en | en |
dc.publisher | Elsevier Ltd | en |
dc.rights | info:eu-repo/semantics/openAccess | en |
dc.source | Carbon | 2 |
dc.source | Carbon | en |
dc.subject | BINDING ENERGY | en |
dc.subject | BINDING SITES | en |
dc.subject | CHARGE TRANSFER | en |
dc.subject | CHEMICAL BONDS | en |
dc.subject | DENSITY FUNCTIONAL THEORY | en |
dc.subject | ELECTRON SPIN RESONANCE SPECTROSCOPY | en |
dc.subject | LIGHT POLARIZATION | en |
dc.subject | MAGNETIC RESONANCE | en |
dc.subject | MOLECULAR OXYGEN | en |
dc.subject | MOLECULES | en |
dc.subject | OXYGEN | en |
dc.subject | PARAMAGNETIC RESONANCE | en |
dc.subject | PARAMAGNETISM | en |
dc.subject | SUBSTRATES | en |
dc.subject | ADSORPTION ENERGIES | en |
dc.subject | CORRUGATED SUBSTRATES | en |
dc.subject | ELECTRON PARAMAGNETIC RESONANCES (EPR) | en |
dc.subject | IRREVERSIBLE DISSOCIATION | en |
dc.subject | MICROWAVE ASSISTED | en |
dc.subject | NEGATIVELY CHARGED | en |
dc.subject | PARAMAGNETIC COMPLEXES | en |
dc.subject | SUBSTRATE MORPHOLOGIES | en |
dc.subject | GRAPHENE | en |
dc.title | Charge transfer and weak bonding between molecular oxygen and graphene zigzag edges at low temperatures | en |
dc.type | Article | en |
dc.type | info:eu-repo/semantics/article | en |
dc.type | info:eu-repo/semantics/publishedVersion | en |
dc.identifier.doi | 10.1016/j.carbon.2016.06.020 | - |
dc.identifier.scopus | 84976580770 | - |
local.contributor.employee | Boukhvalov, D.W., Department of Chemistry, Hanyang University, 17 Haengdang-dong, Seongdong-gu, Seoul, 04763, South Korea, Theoretical Physics and Applied Mathematics Department, Ural Federal University, Mira Street 19, Ekaterinburg, 620002, Russian Federation | |
local.contributor.employee | Osipov, V.Y., Ioffe Physical-Technical Institute, Polytechnicheskaya 26, St. Petersburg, 194021, Russian Federation | |
local.contributor.employee | Shames, A.I., Department of Physics, Ben-Gurion University of the Negev, P.O. Box 653, Be'er-Sheva, 8410501, Israel | |
local.contributor.employee | Takai, K., Department of Chemical Science and Technology, Hosei University, 3-7-2, Kajino, Koganei, Tokyo, 184-8584, Japan | |
local.contributor.employee | Hayashi, T., Faculty of Engineering, Shinshu University, 4-17-1 Wakasato, Nagano, 380-8553, Japan | |
local.contributor.employee | Enoki, T., Department of Chemistry, Tokyo Institute of Technology, 2-12-1, Ookayama, Meguro-ku, Tokyo, 152-8551, Japan | |
local.description.firstpage | 800 | - |
local.description.lastpage | 810 | - |
local.volume | 107 | - |
dc.identifier.wos | 000380803600092 | - |
local.contributor.department | Department of Chemistry, Hanyang University, 17 Haengdang-dong, Seongdong-gu, Seoul, 04763, South Korea | |
local.contributor.department | Theoretical Physics and Applied Mathematics Department, Ural Federal University, Mira Street 19, Ekaterinburg, 620002, Russian Federation | |
local.contributor.department | Ioffe Physical-Technical Institute, Polytechnicheskaya 26, St. Petersburg, 194021, Russian Federation | |
local.contributor.department | Department of Physics, Ben-Gurion University of the Negev, P.O. Box 653, Be'er-Sheva, 8410501, Israel | |
local.contributor.department | Department of Chemical Science and Technology, Hosei University, 3-7-2, Kajino, Koganei, Tokyo, 184-8584, Japan | |
local.contributor.department | Faculty of Engineering, Shinshu University, 4-17-1 Wakasato, Nagano, 380-8553, Japan | |
local.contributor.department | Department of Chemistry, Tokyo Institute of Technology, 2-12-1, Ookayama, Meguro-ku, Tokyo, 152-8551, Japan | |
local.identifier.pure | 306bb60a-50e9-434b-9807-a1eee1fa46fe | uuid |
local.identifier.pure | 1025337 | - |
local.identifier.eid | 2-s2.0-84976580770 | - |
local.identifier.wos | WOS:000380803600092 | - |
Appears in Collections: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
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2-s2.0-84976580770.pdf | 1,24 MB | Adobe PDF | View/Open |
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