Fullerenes generated from porous structures

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dc.contributor.authorPaupitz, Ricardo [UNESP]
dc.contributor.authorJunkermeier, Chad E.
dc.contributor.authorvan Duin, Adri C. T.
dc.contributor.authorBranicio, Paulo S.
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionPenn State Univ
dc.contributor.institutionInst High Performance Comp
dc.date.accessioned2015-03-18T15:54:17Z
dc.date.available2015-03-18T15:54:17Z
dc.date.issued2014-01-01
dc.description.abstractA class of macromolecules based on the architecture of the well-known fullerenes is theoretically investigated. The building blocks used to geometrically construct these molecules are the two dimensional structures: porous graphene and biphenylene-carbon. Density functional-based tight binding methods as well as reactive molecular dynamics methods are applied to study the electronic and structural properties of these molecules. Our calculations predict that these structures can be stable up to temperatures of 2500 K. The atomization energies of carbon structures are predicted to be in the range of 0.45 eV per atom to 12.11 eV per atom (values relative to the C60 fullerene), while the hexagonal boron nitride analogues have atomization energies between -0.17 eV per atom and 12.01 eV per atom (compared to the B12N12 fullerene). Due to their high porosity, these structures may be good candidates for gas storage and/or molecular encapsulation.en
dc.description.affiliationUniv Estadual Paulista, IGCE, Dept Fis, BR-13506900 Rio Claro, SP, Brazil
dc.description.affiliationPenn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA
dc.description.affiliationInst High Performance Comp, Singapore 138632, Singapore
dc.description.affiliationUnespUniv Estadual Paulista, IGCE, Dept Fis, BR-13506900 Rio Claro, SP, Brazil
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipU.S. Army Research Laboratory through the Collaborative Research Alliance (CRA) for Multi Scale Multidisciplinary Modeling of Electronic Materials (MSME)
dc.description.sponsorshipIdFAPESP: 13/09536-0
dc.format.extent25515-25522
dc.identifierhttp://dx.doi.org/10.1039/c4cp03529a
dc.identifier.citationPhysical Chemistry Chemical Physics. Cambridge: Royal Soc Chemistry, v. 16, n. 46, p. 25515-25522, 2014.
dc.identifier.doi10.1039/c4cp03529a
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/11449/116861
dc.identifier.wosWOS:000344989500039
dc.language.isoeng
dc.publisherRoyal Soc Chemistry
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.relation.ispartofjcr3.906
dc.relation.ispartofsjr1,686
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleFullerenes generated from porous structuresen
dc.typeArtigo
dcterms.rightsHolderRoyal Soc Chemistry
unesp.author.orcid0000-0002-8676-3644[4]
unesp.author.orcid0000-0003-1254-6353[1]
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Geociências e Ciências Exatas, Rio Claropt

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