Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Pedroza-Montero, Jesús N., Garzón, Ignacio L., Sauceda, Huziel E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
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
_version_ 1784864140734496768
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
work_keys_str_mv AT pedrozamonterojesusn ontheforbiddengrapheneszooutofplaneopticphononicbandanalogvibrationalmodesinfullerenes
AT garzonignaciol ontheforbiddengrapheneszooutofplaneopticphononicbandanalogvibrationalmodesinfullerenes
AT saucedahuziele ontheforbiddengrapheneszooutofplaneopticphononicbandanalogvibrationalmodesinfullerenes