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Energetics and electronic structures of perylene confined in carbon nanotubes
The energetics and geometries of perylene encapsulated in carbon nanotubes (CNTs) have been investigated employing density functional theory using the generalized gradient approximation combined with the van der Waals correction. Our calculations show that the encapsulated perylene molecules possess...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society Publishing
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6030348/ https://www.ncbi.nlm.nih.gov/pubmed/30110483 http://dx.doi.org/10.1098/rsos.180359 |
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author | Nagasawa, Yuya Koyama, Takeshi Okada, Susumu |
author_facet | Nagasawa, Yuya Koyama, Takeshi Okada, Susumu |
author_sort | Nagasawa, Yuya |
collection | PubMed |
description | The energetics and geometries of perylene encapsulated in carbon nanotubes (CNTs) have been investigated employing density functional theory using the generalized gradient approximation combined with the van der Waals correction. Our calculations show that the encapsulated perylene molecules possess two metastable molecular conformations with respect to the CNT wall, which are almost degenerate with each other. A standing conformation, with respect to the CNT wall, is the ground state conformation for a semiconducting (19,0)CNT, while a lying conformation is the ground state for a metallic (11,11)CNT. Cooperation and competition between perylene–perylene and perylene–CNT interactions cause these possible perylene conformations inside CNTs. However, the electronic structure of the CNT encapsulating the perylene molecules is found to be insensitive to the molecular conformation. |
format | Online Article Text |
id | pubmed-6030348 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | The Royal Society Publishing |
record_format | MEDLINE/PubMed |
spelling | pubmed-60303482018-07-17 Energetics and electronic structures of perylene confined in carbon nanotubes Nagasawa, Yuya Koyama, Takeshi Okada, Susumu R Soc Open Sci Chemistry The energetics and geometries of perylene encapsulated in carbon nanotubes (CNTs) have been investigated employing density functional theory using the generalized gradient approximation combined with the van der Waals correction. Our calculations show that the encapsulated perylene molecules possess two metastable molecular conformations with respect to the CNT wall, which are almost degenerate with each other. A standing conformation, with respect to the CNT wall, is the ground state conformation for a semiconducting (19,0)CNT, while a lying conformation is the ground state for a metallic (11,11)CNT. Cooperation and competition between perylene–perylene and perylene–CNT interactions cause these possible perylene conformations inside CNTs. However, the electronic structure of the CNT encapsulating the perylene molecules is found to be insensitive to the molecular conformation. The Royal Society Publishing 2018-06-27 /pmc/articles/PMC6030348/ /pubmed/30110483 http://dx.doi.org/10.1098/rsos.180359 Text en © 2018 The Authors. http://creativecommons.org/licenses/by/4.0/ Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited. |
spellingShingle | Chemistry Nagasawa, Yuya Koyama, Takeshi Okada, Susumu Energetics and electronic structures of perylene confined in carbon nanotubes |
title | Energetics and electronic structures of perylene confined in carbon nanotubes |
title_full | Energetics and electronic structures of perylene confined in carbon nanotubes |
title_fullStr | Energetics and electronic structures of perylene confined in carbon nanotubes |
title_full_unstemmed | Energetics and electronic structures of perylene confined in carbon nanotubes |
title_short | Energetics and electronic structures of perylene confined in carbon nanotubes |
title_sort | energetics and electronic structures of perylene confined in carbon nanotubes |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6030348/ https://www.ncbi.nlm.nih.gov/pubmed/30110483 http://dx.doi.org/10.1098/rsos.180359 |
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