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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...
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| Publicado no: | R Soc Open Sci |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Royal Society Publishing
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6030348/ https://ncbi.nlm.nih.gov/pubmed/30110483 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsos.180359 |
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