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Role of Stone-Wales defects or the interfacial interactions among graphene, carbon nanotubes, and Nylon 6: A first-principles study
East Cent Univ, USA;Univ Southern Mississippi, USA;US Army Corps Engineers, USA.ORCID-id: 0000-0002-6908-8915
Univ Southern Mississippi, USA.
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB).
US Army Corps Engineers, USA.
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2018 (Engelska)Ingår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 149, nr 5, artikel-id 054703Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

We investigate computationally the role of Stone-Wales (SW) defects on the interfacial interactions among graphene, carbon nanotubes (CNTs), and Nylon 6 using density functional theory (DFT) and the empirical force-field. Our first-principles DFT calculations were performed using the Quantum ESPRESSO electronic structure code with the highly accurate van der Waals functional (vdW-DF2). Both pristine and SW-defected carbon nanomaterials were investigated. The computed results show that the presence of SW defects on CNTs weakens the CNT-graphene interactions. Our result that CNT-graphene interaction is much stronger than CNT-CNT interaction indicates that graphene would be able to promote the dispersion of CNTs in the polymer matrix. Our results demonstrate that carbon nanomaterials form stable complexes with Nylon 6 and that the van der Waals interactions, as revealed by the electronic charge density difference maps, play a key stabilizing role on the interfacial interactions among graphene, CNTs, and Nylon 6. Using the density of states calculations, we observed that the bandgaps of graphene and CNTs were not significantly modified due to their interactions with Nylon 6. The Young's moduli of complexes were found to be the averages of the moduli of their individual constituents. Published by AIP Publishing.

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American Institute of Physics (AIP), 2018. Vol. 149, nr 5, artikel-id 054703
Nationell ämneskategori
Materialkemi
Forskningsämne
Naturvetenskap, Kemi
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URN: urn:nbn:se:lnu:diva-77493DOI: 10.1063/1.5032081ISI: 000441008800023PubMedID: 30089374Scopus ID: 2-s2.0-85051117158OAI: oai:DiVA.org:lnu-77493DiVA, id: diva2:1244227
Tillgänglig från: 2018-08-31 Skapad: 2018-08-31 Senast uppdaterad: 2019-08-29Bibliografiskt granskad

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