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...
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| Format: | Article |
| Language: | English |
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The Royal Society
2018-01-01
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| Series: | Royal Society Open Science |
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| Online Access: | https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.180359 |
| _version_ | 1819161316441456640 |
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| author | Yuya Nagasawa Takeshi Koyama Susumu Okada |
| author_facet | Yuya Nagasawa Takeshi Koyama Susumu Okada |
| author_sort | Yuya Nagasawa |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-22T17:10:24Z |
| format | Article |
| id | doaj.art-85313c44e36d4c09bbcb3ca8e588ef45 |
| institution | Directory Open Access Journal |
| issn | 2054-5703 |
| language | English |
| last_indexed | 2024-12-22T17:10:24Z |
| publishDate | 2018-01-01 |
| publisher | The Royal Society |
| record_format | Article |
| series | Royal Society Open Science |
| spelling | doaj.art-85313c44e36d4c09bbcb3ca8e588ef452022-12-21T18:19:05ZengThe Royal SocietyRoyal Society Open Science2054-57032018-01-015610.1098/rsos.180359180359Energetics and electronic structures of perylene confined in carbon nanotubesYuya NagasawaTakeshi KoyamaSusumu OkadaThe 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.https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.180359carbon nanotubeperyleneencapsulationenergetics |
| spellingShingle | Yuya Nagasawa Takeshi Koyama Susumu Okada Energetics and electronic structures of perylene confined in carbon nanotubes Royal Society Open Science carbon nanotube perylene encapsulation energetics |
| 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 | carbon nanotube perylene encapsulation energetics |
| url | https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.180359 |
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