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Quantum Revivals in Curved Graphene Nanoflakes

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 co...

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Detalles Bibliográficos
Autores principales: de-la-Huerta-Sainz, Sergio, Ballesteros, Angel, Cordero, Nicolás A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9230044/
https://www.ncbi.nlm.nih.gov/pubmed/35745291
http://dx.doi.org/10.3390/nano12121953
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author de-la-Huerta-Sainz, Sergio
Ballesteros, Angel
Cordero, Nicolás A.
author_facet de-la-Huerta-Sainz, Sergio
Ballesteros, Angel
Cordero, Nicolás A.
author_sort de-la-Huerta-Sainz, Sergio
collection PubMed
description 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.
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spelling pubmed-92300442022-06-25 Quantum Revivals in Curved Graphene Nanoflakes de-la-Huerta-Sainz, Sergio Ballesteros, Angel Cordero, Nicolás A. Nanomaterials (Basel) Article 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. MDPI 2022-06-07 /pmc/articles/PMC9230044/ /pubmed/35745291 http://dx.doi.org/10.3390/nano12121953 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
de-la-Huerta-Sainz, Sergio
Ballesteros, Angel
Cordero, Nicolás A.
Quantum Revivals in Curved Graphene Nanoflakes
title Quantum Revivals in Curved Graphene Nanoflakes
title_full Quantum Revivals in Curved Graphene Nanoflakes
title_fullStr Quantum Revivals in Curved Graphene Nanoflakes
title_full_unstemmed Quantum Revivals in Curved Graphene Nanoflakes
title_short Quantum Revivals in Curved Graphene Nanoflakes
title_sort quantum revivals in curved graphene nanoflakes
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9230044/
https://www.ncbi.nlm.nih.gov/pubmed/35745291
http://dx.doi.org/10.3390/nano12121953
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