Chemical and Physical Viewpoints about the Bonding in Fullerene-Graphene Hybrid Materials: Interaction on Pristine and Fe-Doped Graphene

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datacite.alternateIdentifier.citationJournal of Physical Chemistry C, 123 (39), 24219-24209, 2019
datacite.alternateIdentifier.doi10.1021/acs.jpcc.9b07702
datacite.alternateIdentifier.issn1932-7455
datacite.creatorCortés-Arriagada, Diego
datacite.creatorSanhueza, Luís Manuel
datacite.creatorBautista-Hernández, A. M.
datacite.creatorSalazar-Villanueva, Martín
datacite.creatorChigo-Anota, Ernesto
datacite.date2019
datacite.rightsRegistro bibliográfico
datacite.subjectBinding Energy
datacite.subjectBond Strength (chemical)
datacite.subjectCharge Transfer
datacite.subjectChemical Analysis
datacite.subjectChemical Stability
datacite.subjectCycloaddition
datacite.subjectElectronic Properties
datacite.subjectElectrostatics
datacite.subjectFullerenes
datacite.subjectGraphene
datacite.subjectIron Compounds
datacite.subjectMolecular Orbitals
datacite.subjectPolarization
datacite.subjectSilicon Compounds
datacite.subjectVan Der Waals Forces
datacite.subjectAdsorption Energies
datacite.subjectElectrostatic Coulombic
datacite.subjectEnergy Decomposition Analysis
datacite.subjectLocalized Molecular Orbitals
datacite.subjectLow Dimensional Nanostructures
datacite.subjectNatural Bond Orbital
datacite.subjectStructural Stabilities
datacite.subjectVan Der Waals Interactions
datacite.subjectHybrid Materials
datacite.titleChemical and Physical Viewpoints about the Bonding in Fullerene-Graphene Hybrid Materials: Interaction on Pristine and Fe-Doped Graphene
dc.contributor.authorSANHUEZA FRIGOLETT, JUAN MANUEL
dc.description.abstractA DFT scheme was adopted to study the noncovalent/covalent attachment of fullerenes (C<inf>60</inf>, Si<inf>24</inf>C<inf>36</inf>, and B<inf>24</inf>N<inf>36</inf>) to graphene and Fe-doped graphene nanosheets (FeG). Geometrical, energetic, and electronic properties related to the physical and chemical nature of the bonding were characterized. The results show that fullerenes are physisorbed on graphene with adsorption energies of 0.7-1.2 eV, while the chemisorption is reached on FeG by cycloadditions with adsorption energies of 1.6-4.4 eV and is depending on the topology of FeG. The origin of the stability was analyzed from chemical and physical viewpoints, applying methods such as atom-in-molecules (AIM), natural bond orbital (NBO), and energy decomposition analysis based on absolutely localized molecular orbitals (ALMO-EDA). It is shown that noncovalent graphene-fullerene hybrids are assembled by van der Waals interactions but are also governed by permanent electrostatic Coulombic interactions that contribute at least 31% to the binding stability and depending on the bond polarity of fullerenes. Otherwise, the cycloaddition of fullerenes with FeG is reached by the formation of highly polarized chemical bonds, which were described in a detailed orbital picture. The structural stability of the covalent complexes is dominated by the contribution of charge transfer and permanent electrostatic physical effects. Additionally, the polarizability is an intrinsic property of fullerenes that also determines its binding strength on graphene (up to 35%); in this way, the larger polarizability of fullerenes increases the interaction stability. Therefore, this work gives insights into the bonding properties governing the stability of hybrid materials formed by self-assembly of fullerenes onto emerging low-dimensional nanostructures. © 2019 Elsevier B.V., All rights reserved.
dc.description.ia_keywordfullerenes, graphene, stability, physical, chemical, bonding, noncovalent
dc.identifier.issn1932-7447
dc.identifier.urihttps://repositoriodigital.uct.cl/handle/10925/3555
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.relationinstname: ANID
dc.relationreponame: Repositorio Digital RI2.0
dc.rights.driverinfo:eu-repo/semantics/openAccess
dc.sourceJournal of Physical Chemistry C
dc.subject.ia_odsODS 7: Energía asequible y no contaminante
dc.subject.ia_oecd1nCiencias Naturales
dc.subject.ia_oecd2nMatemáticas y Estadística
dc.subject.ia_oecd3nMatemáticas
dc.type.driverinfo:eu-repo/semantics/article
dc.type.driverhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.type.openaireinfo:eu-repo/semantics/publishedVersion
dspace.entity.typePublication
oaire.citationEdition2019
oaire.citationEndPage24219
oaire.citationIssue39
oaire.citationStartPage24209
oaire.citationTitleJournal of Physical Chemistry C
oaire.citationVolume123
oaire.fundingReferenceCONICYT PCI REDI170303
oaire.fundingReferenceCONICYT ANID FONDECYT 11170289 (Iniciación)
oaire.fundingReferenceFONDEQUIP EQM180180
oaire.fundingReferenceCONICYT ANID PAI 79160070
oaire.fundingReferenceNLHPC ECM-02
oaire.fundingReferenceVIEP-BUAP 100378777-VIEP2019
oaire.fundingReferenceBUAP Supercomputing Lab
oaire.licenseConditionCopyright © American Chemical Society, 2019
oaire.resourceTypeArtículo
oaire.resourceType.enArticle
relation.isAuthorOfPublicatione9afcfba-e767-447c-9c5b-9e98d0f12944
relation.isAuthorOfPublication.latestForDiscoverye9afcfba-e767-447c-9c5b-9e98d0f12944
uct.catalogadorjvu
uct.comunidadRecursos Naturalesen_US
uct.departamentoDepartamento de Ciencias Biológicas y Químicas
uct.facultadFacultad de Recursos Naturales
uct.indizacionScience Citation Index Expanded - SCIE
uct.indizacionScopus
uct.indizacionChemical Abstracts Service (CAS)
uct.indizacionMEDLINE
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