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dc.contributor.author Ahn, Dae-Hwan ko
dc.contributor.author Park, Chiyoung ko
dc.contributor.author Song, Jong-Won ko
dc.date.accessioned 2020-03-15T10:52:40Z -
dc.date.available 2020-03-15T10:52:40Z -
dc.date.created 2020-03-03 -
dc.date.issued 2020-05 -
dc.identifier.citation Journal of Computational Chemistry, v.41, no.13, pp.1261 - 1270 -
dc.identifier.issn 0192-8651 -
dc.identifier.uri http://hdl.handle.net/20.500.11750/11549 -
dc.description.abstract The interaction of a carbon nanotube (CNT) with various aromatic molecules, such as aniline, benzophenone, and diphenylamine, was studied using density functional theory able to compute intermolecular weak interactions (B3LYP-D3). CNTs of varying lengths were used, such as 4-CNT, 6-CNT, and 8-CNT (the numbers denoting relative lengths), with the lengths being chosen appropriately to save computation times. All aromatic molecules were found to exhibit strong intermolecular binding energies with the inner surface of the CNT, rather than the outer surface. Hydrogen bonding between two aromatic molecules that include N and O atoms is shown to further stabilize the intermolecular adsorption process. Therefore, when benzophenone and diphenylamine were simultaneously allowed to interact with a CNT, the aromatic molecules were expected to preferably enter the CNT. Furthermore, additional calculations of the intermolecular adsorption energy for aniline adsorbed on a graphene surface showed that the concavity of graphene-like carbon sheet is in proportion to the intermolecular binding energy between the graphene-like carbon sheet and the aromatic molecule. © 2020 Wiley Periodicals, Inc. -
dc.language English -
dc.publisher John Wiley & Sons Inc. -
dc.title Predicting whether aromatic molecules would prefer to enter a carbon nanotube: A density functional theory study -
dc.type Article -
dc.identifier.doi 10.1002/jcc.26173 -
dc.identifier.wosid 000513284700001 -
dc.identifier.scopusid 2-s2.0-85079559606 -
dc.type.local Article(Overseas) -
dc.type.rims ART -
dc.description.journalClass 1 -
dc.contributor.nonIdAuthor Ahn, Dae-Hwan -
dc.contributor.nonIdAuthor Song, Jong-Won -
dc.identifier.citationVolume 41 -
dc.identifier.citationNumber 13 -
dc.identifier.citationStartPage 1261 -
dc.identifier.citationEndPage 1270 -
dc.identifier.citationTitle Journal of Computational Chemistry -
dc.type.journalArticle Article -
dc.description.isOpenAccess N -
dc.subject.keywordAuthor carbon nanotube -
dc.subject.keywordAuthor curvature of carbon surface -
dc.subject.keywordAuthor DFT -
dc.subject.keywordAuthor dispersion interaction -
dc.subject.keywordAuthor surface adsorption -
dc.subject.keywordAuthor van der Waals interaction -
dc.subject.keywordPlus SENSOR -
dc.subject.keywordPlus DNA -
dc.contributor.affiliatedAuthor Park, Chiyoung -
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Department of Energy Science and Engineering Polymer Interface & Energy Laboratory 1. Journal Articles

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