Versatile interactions of boron fullerene b-80 with gas molecules

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dc.contributor.authorColherinhas, Guilherme
dc.contributor.authorFileti, Eudes Eterno [UNIFESP]
dc.contributor.authorChaban, Vitaly V. [UNIFESP]
dc.date.accessioned2019-01-21T10:29:49Z
dc.date.available2019-01-21T10:29:49Z
dc.date.issued2016
dc.description.abstractStable all-boron fullerene B-80 supplements a family of elemental cage molecules. These molecules may initiate a drastic rise to intriguing new chemistry. The principal stability of B-80 was recently demonstrated using photoelectron spectroscopy. We report the systematic investigation of different aspects of B-80 interactions with small gas molecules-such as carbon dioxide, molecular hydrogen, hydrogen sulfide, hydrogen fluoride, ammonia and sulfur dioxide-employing density functional theory. We found peculiar interactions between B-80 and ammonia resulting in the formation of a weak boron-nitrogen covalent bond in one of their local-minimum configurations. Hydrogen fluoride maintains a weak hydrogen bond with B-80. The boron fullerene was found to be strongly polarizable, with its electron density distribution changing significantly even in the presence of low-polar gases. The binding energies of the gas molecules to B-80 are generally in direct proportion to their dipole moments. Valence bands are predominantly localized on B-80. According to the present findings, one of the prospective applications of B-80 in future may be gas capture and separation.en
dc.description.affiliationDepartamento de Física-CEPAE, Universidade Federal de Goiás, BR-74690900, Goiânia, Brazil
dc.description.affiliationInstituto de Ciência e Tecnologia, Universidade Federal de São Paulo, , BR-12231280, São José dos Campos, Brazil
dc.description.affiliationUnifespInstituto de Ciência e Tecnologia, Universidade Federal de São Paulo, , BR-12231280, São José dos Campos, Brazil
dc.description.sourceWeb of Science
dc.description.sponsorshipFAPEG
dc.description.sponsorshipCNPq
dc.description.sponsorshipFAPESP
dc.description.sponsorshipCAPES
dc.format.extent78684-78691
dc.identifierhttp://dx.doi.org/10.1039/c6ra15793a
dc.identifier.citationRsc Advances. Cambridge, v. 6, n. 82, p. 78684-78691, 2016.
dc.identifier.doi10.1039/c6ra15793a
dc.identifier.issn2046-2069
dc.identifier.urihttp://repositorio.unifesp.br/handle/11600/49415
dc.identifier.wosWOS:000382539300053
dc.language.isoeng
dc.publisherUniv Sao Paulo, Fac Saude Publica
dc.relation.ispartofRsc Advances
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectC-60 Fullereneen
dc.subjectIonic Liquidsen
dc.subjectElectronic-Structuresen
dc.subjectInteraction Mechanismen
dc.subjectDensityen
dc.subjectPolarizationen
dc.subjectPotentialsen
dc.subjectSolvationen
dc.subjectGrapheneen
dc.subjectClustersen
dc.titleVersatile interactions of boron fullerene b-80 with gas moleculesen
dc.typeinfo:eu-repo/semantics/article
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