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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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Detalles Bibliográficos
Autores principales:	Nagasawa, Yuya, Koyama, Takeshi, Okada, Susumu
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society Publishing 2018
Materias:	Chemistry
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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