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Double-walled carbon nanotube deformation by interacting with a nickel surface: A DFT study

dc.creatorUsuga A.F.
dc.creatorCorrea J.D.
dc.creatorGallego J.
dc.creatorEspinal J.F.
dc.date2020
dc.date.accessioned2020-04-29T14:53:59Z
dc.date.available2020-04-29T14:53:59Z
dc.identifier.issn9270256
dc.identifier.urihttp://hdl.handle.net/11407/5780
dc.descriptionThe effect of interaction between (4,4)@(9,9) double-walled carbon nanotube and Ni(111) surface is studied by density functional theory calculations, including van der Waals interaction effects. Different modes of adsorption were evaluated. Calculations of adsorption energy, density of states, and charge redistribution are performed. According to adsorption energy, it was found that the most probable adsorption mode is the called bridge/top mode, were Ni atoms of surface top layer form a bridge with carbon bonds of the double-walled carbon nanotube. Additionally, a strong structural deformation for bridge/top adsorption mode is observed together with dipoles induction on the external wall of the double-walled carbon nanotube. The presence of dipoles suggests that the double-walled carbon nanotube over Ni(111) surface is more reactive than the isolated carbon nanotube and this could be employed as an electron donor system. © 2019 Elsevier B.V.
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85076670739&doi=10.1016%2fj.commatsci.2019.109457&partnerID=40&md5=79264226de8eb3725bc76ea02e93e37b
dc.sourceComputational Materials Science
dc.subjectdipole formation
dc.subjectstructural deformation
dc.subjectvan der Waals interaction
dc.subjectAdsorption
dc.subjectDeformation
dc.subjectDensity functional theory
dc.subjectNanotubes
dc.subjectNickel
dc.subjectVan der Waals forces
dc.subjectAdsorption energies
dc.subjectCharge redistribution
dc.subjectDensity of state
dc.subjectdipole formation
dc.subjectDouble walled carbon nanotubes
dc.subjectStructural deformation
dc.subjectVan der Waals interaction effect
dc.subjectVan Der Waals interactions
dc.subjectMultiwalled carbon nanotubes (MWCN)
dc.titleDouble-walled carbon nanotube deformation by interacting with a nickel surface: A DFT study
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programFacultad de Ciencias Básicas
dc.identifier.doi10.1016/j.commatsci.2019.109457
dc.relation.citationvolume174
dc.publisher.facultyFacultad de Ciencias Básicas
dc.affiliationUsuga, A.F., Química de Recursos Energéticos y Medio Ambiente, Instituto de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia; Correa, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia; Gallego, J., Química de Recursos Energéticos y Medio Ambiente, Instituto de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia; Espinal, J.F., Química de Recursos Energéticos y Medio Ambiente, Instituto de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia
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