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On the forbidden graphene’s ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes
The study of nanostructures’ vibrational properties is at the core of nanoscience research. They are known to represent a fingerprint of the system as well as to hint the underlying nature of chemical bonds. In this work, we focus on addressing how the vibrational density of states (VDOS) of the car...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814469/ https://www.ncbi.nlm.nih.gov/pubmed/36697581 http://dx.doi.org/10.1038/s42004-021-00540-z |
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author | Pedroza-Montero, Jesús N. Garzón, Ignacio L. Sauceda, Huziel E. |
author_facet | Pedroza-Montero, Jesús N. Garzón, Ignacio L. Sauceda, Huziel E. |
author_sort | Pedroza-Montero, Jesús N. |
collection | PubMed |
description | The study of nanostructures’ vibrational properties is at the core of nanoscience research. They are known to represent a fingerprint of the system as well as to hint the underlying nature of chemical bonds. In this work, we focus on addressing how the vibrational density of states (VDOS) of the carbon fullerene family (C(n): n = 20 → 720 atoms) evolves from the molecular to the bulk material (graphene) behavior using density functional theory. We find that the fullerene’s VDOS smoothly converges to the graphene characteristic line-shape, with the only noticeable discrepancy in the frequency range of the out-of-plane optic (ZO) phonon band. From a comparison of both systems we obtain as main results that: (1) The pentagonal faces in the fullerenes impede the existence of the analog of the high frequency graphene’s ZO phonons, (2) which in the context of phonons could be interpreted as a compression (by 43%) of the ZO phonon band by decreasing its maximum allowed radial-optic vibration frequency. And 3) as a result, the deviation of fullerene’s VDOS relative to graphene may hold important thermodynamical implications, such as larger heat capacities compared to graphene at room-temperature. These results provide insights that can be extrapolated to other nanostructures containing pentagonal rings or pentagonal defects. |
format | Online Article Text |
id | pubmed-9814469 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-98144692023-01-10 On the forbidden graphene’s ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes Pedroza-Montero, Jesús N. Garzón, Ignacio L. Sauceda, Huziel E. Commun Chem Article The study of nanostructures’ vibrational properties is at the core of nanoscience research. They are known to represent a fingerprint of the system as well as to hint the underlying nature of chemical bonds. In this work, we focus on addressing how the vibrational density of states (VDOS) of the carbon fullerene family (C(n): n = 20 → 720 atoms) evolves from the molecular to the bulk material (graphene) behavior using density functional theory. We find that the fullerene’s VDOS smoothly converges to the graphene characteristic line-shape, with the only noticeable discrepancy in the frequency range of the out-of-plane optic (ZO) phonon band. From a comparison of both systems we obtain as main results that: (1) The pentagonal faces in the fullerenes impede the existence of the analog of the high frequency graphene’s ZO phonons, (2) which in the context of phonons could be interpreted as a compression (by 43%) of the ZO phonon band by decreasing its maximum allowed radial-optic vibration frequency. And 3) as a result, the deviation of fullerene’s VDOS relative to graphene may hold important thermodynamical implications, such as larger heat capacities compared to graphene at room-temperature. These results provide insights that can be extrapolated to other nanostructures containing pentagonal rings or pentagonal defects. Nature Publishing Group UK 2021-07-05 /pmc/articles/PMC9814469/ /pubmed/36697581 http://dx.doi.org/10.1038/s42004-021-00540-z Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article Pedroza-Montero, Jesús N. Garzón, Ignacio L. Sauceda, Huziel E. On the forbidden graphene’s ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes |
title | On the forbidden graphene’s ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes |
title_full | On the forbidden graphene’s ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes |
title_fullStr | On the forbidden graphene’s ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes |
title_full_unstemmed | On the forbidden graphene’s ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes |
title_short | On the forbidden graphene’s ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes |
title_sort | on the forbidden graphene’s zo (out-of-plane optic) phononic band-analog vibrational modes in fullerenes |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814469/ https://www.ncbi.nlm.nih.gov/pubmed/36697581 http://dx.doi.org/10.1038/s42004-021-00540-z |
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