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dc.contributor.author | Alamdari, Parisa![]() |
es_ES |
dc.contributor.author | Sharif, Farhad![]() |
es_ES |
dc.contributor.author | Mazinani, Saeedeh![]() |
es_ES |
dc.contributor.author | SASTRE NAVARRO, GERMAN IGNACIO![]() |
es_ES |
dc.contributor.author | García Gómez, Hermenegildo![]() |
es_ES |
dc.date.accessioned | 2024-06-10T18:24:00Z | |
dc.date.available | 2024-06-10T18:24:00Z | |
dc.date.issued | 2023-04-12 | es_ES |
dc.identifier.issn | 1463-9076 | es_ES |
dc.identifier.uri | http://hdl.handle.net/10251/204949 | |
dc.description.abstract | [EN] Graphene has emerged as an exciting material because of its widespread applications resulting from its unique properties. Nano-scale engineering of graphene's structure is one of the most active research areas aimed at introducing functionalities to improve the performance or endow the graphene lattice with novel properties. In this regard, conversion between the hexagon and non-hexagon rings becomes an exciting tool to tune the electronic structure of graphene due to the distinct electronic structure and functionalities induced in graphene by each type of ring. This Density Functional Theory (DFT) study is an in-depth look at the adsorption-induced conversion of pentagon-octagon-pentagon rings to hexagon rings, and systematically investigates the possibility of the conversion of pentagon-octagon-pentagon rings to pentagon-heptagon pair rings. Moreover, the bottlenecks for these atomic-level conversions in the lattice structure of graphene and the influence of heteroatom doping on the mechanisms of these transformations are established. | es_ES |
dc.description.sponsorship | PA, FS and SM thank the Iranian Ministry of Science, Research and Technology (MSRT) for funding. GS thanks Generalitat Valenciana (PROMETEO/2021/077) for financial support. PA and GS thank ASIC-UPV for the use of computational facilities. | es_ES |
dc.language | Inglés | es_ES |
dc.publisher | The Royal Society of Chemistry | es_ES |
dc.relation.ispartof | Physical Chemistry Chemical Physics | es_ES |
dc.rights | Reconocimiento (by) | es_ES |
dc.subject.classification | QUIMICA ORGANICA | es_ES |
dc.title | Healing double vacancy defects on graphene: reconstruction by C-2 adsorption | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1039/d2cp05233d | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/GVA//PROMETEO%2F2021%2F077/ | es_ES |
dc.rights.accessRights | Abierto | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Escuela Técnica Superior de Ingenieros Industriales - Escola Tècnica Superior d'Enginyers Industrials | es_ES |
dc.description.bibliographicCitation | Alamdari, P.; Sharif, F.; Mazinani, S.; Sastre Navarro, GI.; García Gómez, H. (2023). Healing double vacancy defects on graphene: reconstruction by C-2 adsorption. Physical Chemistry Chemical Physics. 25(15):10759-10768. https://doi.org/10.1039/d2cp05233d | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | https://doi.org/10.1039/d2cp05233d | es_ES |
dc.description.upvformatpinicio | 10759 | es_ES |
dc.description.upvformatpfin | 10768 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 25 | es_ES |
dc.description.issue | 15 | es_ES |
dc.identifier.pmid | 37010129 | es_ES |
dc.relation.pasarela | S\510640 | es_ES |
dc.contributor.funder | Generalitat Valenciana | es_ES |
dc.contributor.funder | Universitat Politècnica de València | es_ES |
dc.contributor.funder | Ministry of Science, Research and Technology of Iran | es_ES |