Journal
ROYAL SOCIETY OPEN SCIENCE
Volume 5, Issue 6, Pages -Publisher
ROYAL SOC
DOI: 10.1098/rsos.180359
Keywords
carbon nanotube; perylene; encapsulation; energetics
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Funding
- JST-CREST from the Japan Science and Technology Agency [JPMJCR1532, JPMJCR1715]
- JSPS KAKENHI from the Japan Society for the Promotion of Science [JP17H01069, JP16H00898, JP16H06331]
- Joint Research Program on Zero-Emission Energy Research, Institute of Advanced Energy, Kyoto University
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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.
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