dc.contributor.author | Zubeltzu Sesé, Jon | |
dc.contributor.author | Chuvilin, Andrey | |
dc.contributor.author | Corsetti, Fabiano | |
dc.contributor.author | Zurutuza, Amaia | |
dc.contributor.author | Artacho Cortés, Emilio | |
dc.date.accessioned | 2024-02-08T18:16:09Z | |
dc.date.available | 2024-02-08T18:16:09Z | |
dc.date.issued | 2013-12-05 | |
dc.identifier.citation | Physical Review B 88(24) : (2013) // Article ID 245407 | es_ES |
dc.identifier.issn | 2469-9969 | |
dc.identifier.uri | http://hdl.handle.net/10810/65823 | |
dc.description | El trabajo fue seleccionado como "Sugerencia del Editor" | es_ES |
dc.description.abstract | [EN] We study by high-resolution transmission electron microscopy the structural response of bilayer graphene to electron irradiation with energies below the knock-on damage threshold of graphene. We observe that one type of divacancy, which we refer to as the butterfly defect, is formed for radiation energies and doses for which no vacancies are formed in clean monolayer graphene. By using first principles calculations based on density-functional theory, we analyze two possible causes related with the presence of a second layer that could explain the observed phenomenon: an increase of the defect stability or a catalytic effect during its creation. For the former, the obtained formation energies of the defect in monolayer and bilayer systems show that the change in stability is negligible. For the latter, ab initio molecular dynamics simulations indicate that the threshold energy for direct expulsion does not decrease in bilayer graphene as compared with monolayer graphene, and we demonstrate the possibility of creating divacancies through catalyzed intermediate states below this threshold energy. The estimated cross section agrees with what is observed experimentally. Therefore, we show the possibility of a catalytic pathway for creating vacancies under electron radiation below the expulsion threshold energy. | es_ES |
dc.description.sponsorship | SGIker (UPV/EHU, MICINN, GV/EJ, ERDF, and ESF)
support is gratefully acknowledged. The calculations were
performed on the following HPC clusters: Tortilla (CIC
nanoGUNE, Spain) and Arina (Universidad del Pais
Vasco/Euskal Herriko Unibertsitatea, Spain). | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | American Physical Society | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.subject | graphene | es_ES |
dc.subject | density functional theory | es_ES |
dc.subject | molecular dynamics | es_ES |
dc.subject | defect | es_ES |
dc.title | Knock-on damage in bilayer graphene: Indications for a catalytic pathway | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © 2013 American Physical Society | |
dc.rights.holder | © 2013 American Physical Society | |
dc.relation.publisherversion | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.245407 | |
dc.identifier.doi | 10.1103/PhysRevB.88.245407 | |
dc.departamentoes | Física aplicada I | |
dc.departamentoeu | Fisika aplikatua I | |