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Predicting whether aromatic molecules would prefer to enter a carbon nanotube: A density functional theory study

Title
Predicting whether aromatic molecules would prefer to enter a carbon nanotube: A density functional theory study
Authors
Ahn, Dae-HwanPark, ChiyoungSong, Jong-Won
DGIST Authors
Park, Chiyoung
Issue Date
2020-05
Citation
Journal of Computational Chemistry, 41(13), 1261-1270
Type
Article
Article Type
Article
Author Keywords
carbon nanotubecurvature of carbon surfaceDFTdispersion interactionsurface adsorptionvan der Waals interaction
Keywords
SENSORDNA
ISSN
0192-8651
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.
URI
http://hdl.handle.net/20.500.11750/11549
DOI
10.1002/jcc.26173
Publisher
John Wiley & Sons Inc.
Related Researcher
  • Author Park, Chiyoung Polymer Interface & Energy Laboratory
  • Research Interests Soft Conductors; Conducting Polymers; Carbon Materials; Renewable energy materials;
Files:
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Collection:
Department of Energy Science and EngineeringPolymer Interface & Energy Laboratory1. Journal Articles


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