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Huerta Sainz, Sergio de la Ballesteros Castañeda, Ángel Cordero Tejedor, Nicolás A. 2023-03-27T09:46:54Z 2023-03-27T09:46:54Z 2022-06 http://hdl.handle.net/10259/7603 10.3390/nano12121953 2079-4991 Graphene nanostructures have attracted a lot of attention in recent years due to their unconventional properties. We have employed Density Functional Theory to study the mechanical and electronic properties of curved graphene nanoflakes. We explore hexagonal flakes relaxed with different boundary conditions: (i) all atoms on a perfect spherical sector, (ii) only border atoms forced to be on the spherical sector, and (iii) only vertex atoms forced to be on the spherical sector. For each case, we have analysed the behaviour of curvature energy and of quantum regeneration times (classical and revival) as the spherical sector radius changes. Revival time presents in one case a divergence usually associated with a phase transition, probably caused by the pseudomagnetic field created by the curvature. This could be the first case of a phase transition in graphene nanostructures without the presence of external electric or magnetic fields. This work has been partially supported by Agencia Estatal de Investigación (Spain) under grant PID2019-106802GB-I00/AEI/10.13039/501100011033 and by Spanish MICINN through the project PGC2018-097831-B-I00. S.d.-l.-H.-S. acknowledges support from Junta de Castilla y León and the European Social Fund through a predoctoral grant. application/pdf eng MDPI Nanomaterials. 2022, V. 12, n. 12, 1953 https://doi.org/10.3390/nano12121953 info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106802GB-I00/ES/GRUPO CUANTICOS, GRUPOS DE POISSON-LIE, ESPACIOS HOMOGENEOS Y APLICACIONES/ info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-097831-B-I00/ES/FENOMENOS CRITICOS, SIMETRIA Y FASES TOPOLOGICAS EN SISTEMAS CUANTICOS/ Atribución 4.0 Internacional http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Graphene Curvature Quantum revivals DFT Phase transition Física Physics Quantum Revivals in Curved Graphene Nanoflakes info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Nanomaterials 12 12