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Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy
dc.creator | Popović, Zoran S. | |
dc.creator | Nanda, B. R. K. | |
dc.creator | Satpathy, Sashi | |
dc.date.accessioned | 2018-03-01T22:44:49Z | |
dc.date.available | 2018-03-01T22:44:49Z | |
dc.date.issued | 2012 | |
dc.identifier.issn | 2469-9950 | |
dc.identifier.issn | 2469-9969 | |
dc.identifier.uri | https://vinar.vin.bg.ac.rs/handle/123456789/5023 | |
dc.description.abstract | We show that the substitutional vacancy in graphene forms a dynamical Jahn-Teller center. The adiabatic potential surface resulting from the electron-lattice coupling was computed using density-functional methods, and subsequently the Schrodinger equation was solved for the nuclear motion. Our calculations show a large tunneling splitting 3 Gamma estimated to be about 65 cm(-1). The effect results in a large delocalization of the carbon nuclear wave functions around the vacancy, leading to a significant broadening of the Jahn-Teller active sp(2)sigma electron states. The tunneling splitting should be observable in electron paramagnetic resonance and two-photon resonance scattering experiments. | en |
dc.relation | US Department of Energy [DE-FG02-00ER45818] | |
dc.rights | restrictedAccess | en |
dc.source | Physical Review B: Condensed Matter and Materials Physics | en |
dc.title | Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy | en |
dc.type | article | en |
dcterms.abstract | Сатпатхy, С.; Поповиц, З. С.; Нанда, Б. Р. К.; | |
dc.citation.volume | 86 | |
dc.citation.issue | 8 | |
dc.identifier.wos | 000308128700006 | |
dc.identifier.doi | 10.1103/PhysRevB.86.085458 | |
dc.citation.other | Article Number: 085458 | |
dc.identifier.scopus | 2-s2.0-84865687674 |
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