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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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Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:R Soc Open Sci
Egile Nagusiak: Nagasawa, Yuya, Koyama, Takeshi, Okada, Susumu
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: The Royal Society Publishing 2018
Gaiak:
Sarrera elektronikoa: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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