Please use this identifier to cite or link to this item: http://elar.urfu.ru/handle/10995/102241
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dc.contributor.authorBoukhvalov, D. W.en
dc.contributor.authorOsipov, V. Y.en
dc.contributor.authorShames, A. I.en
dc.contributor.authorTakai, K.en
dc.contributor.authorHayashi, T.en
dc.contributor.authorEnoki, T.en
dc.date.accessioned2021-08-31T15:02:41Z-
dc.date.available2021-08-31T15:02:41Z-
dc.date.issued2016-
dc.identifier.citationCharge 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.issn86223-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Green3
dc.identifier.otherhttps://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.otherhttp://arxiv.org/pdf/1606.02870m
dc.identifier.urihttp://elar.urfu.ru/handle/10995/102241-
dc.description.abstractElectron 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. © 2016en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherElsevier Ltden
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourceCarbon2
dc.sourceCarbonen
dc.subjectBINDING ENERGYen
dc.subjectBINDING SITESen
dc.subjectCHARGE TRANSFERen
dc.subjectCHEMICAL BONDSen
dc.subjectDENSITY FUNCTIONAL THEORYen
dc.subjectELECTRON SPIN RESONANCE SPECTROSCOPYen
dc.subjectLIGHT POLARIZATIONen
dc.subjectMAGNETIC RESONANCEen
dc.subjectMOLECULAR OXYGENen
dc.subjectMOLECULESen
dc.subjectOXYGENen
dc.subjectPARAMAGNETIC RESONANCEen
dc.subjectPARAMAGNETISMen
dc.subjectSUBSTRATESen
dc.subjectADSORPTION ENERGIESen
dc.subjectCORRUGATED SUBSTRATESen
dc.subjectELECTRON PARAMAGNETIC RESONANCES (EPR)en
dc.subjectIRREVERSIBLE DISSOCIATIONen
dc.subjectMICROWAVE ASSISTEDen
dc.subjectNEGATIVELY CHARGEDen
dc.subjectPARAMAGNETIC COMPLEXESen
dc.subjectSUBSTRATE MORPHOLOGIESen
dc.subjectGRAPHENEen
dc.titleCharge transfer and weak bonding between molecular oxygen and graphene zigzag edges at low temperaturesen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.1016/j.carbon.2016.06.020-
dc.identifier.scopus84976580770-
local.contributor.employeeBoukhvalov, 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.employeeOsipov, V.Y., Ioffe Physical-Technical Institute, Polytechnicheskaya 26, St. Petersburg, 194021, Russian Federation
local.contributor.employeeShames, A.I., Department of Physics, Ben-Gurion University of the Negev, P.O. Box 653, Be'er-Sheva, 8410501, Israel
local.contributor.employeeTakai, K., Department of Chemical Science and Technology, Hosei University, 3-7-2, Kajino, Koganei, Tokyo, 184-8584, Japan
local.contributor.employeeHayashi, T., Faculty of Engineering, Shinshu University, 4-17-1 Wakasato, Nagano, 380-8553, Japan
local.contributor.employeeEnoki, T., Department of Chemistry, Tokyo Institute of Technology, 2-12-1, Ookayama, Meguro-ku, Tokyo, 152-8551, Japan
local.description.firstpage800-
local.description.lastpage810-
local.volume107-
dc.identifier.wos000380803600092-
local.contributor.departmentDepartment of Chemistry, Hanyang University, 17 Haengdang-dong, Seongdong-gu, Seoul, 04763, South Korea
local.contributor.departmentTheoretical Physics and Applied Mathematics Department, Ural Federal University, Mira Street 19, Ekaterinburg, 620002, Russian Federation
local.contributor.departmentIoffe Physical-Technical Institute, Polytechnicheskaya 26, St. Petersburg, 194021, Russian Federation
local.contributor.departmentDepartment of Physics, Ben-Gurion University of the Negev, P.O. Box 653, Be'er-Sheva, 8410501, Israel
local.contributor.departmentDepartment of Chemical Science and Technology, Hosei University, 3-7-2, Kajino, Koganei, Tokyo, 184-8584, Japan
local.contributor.departmentFaculty of Engineering, Shinshu University, 4-17-1 Wakasato, Nagano, 380-8553, Japan
local.contributor.departmentDepartment of Chemistry, Tokyo Institute of Technology, 2-12-1, Ookayama, Meguro-ku, Tokyo, 152-8551, Japan
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local.identifier.pure1025337-
local.identifier.eid2-s2.0-84976580770-
local.identifier.wosWOS:000380803600092-
Appears in Collections:Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

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