Porous silicene and silicon graphenylene-like surfaces: a DFT study

dc.contributor.authorFabris, G. S. L. [UNESP]
dc.contributor.authorMarana, N. L. [UNESP]
dc.contributor.authorLongo, E.
dc.contributor.authorSambrano, J. R. [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.date.accessioned2018-11-26T15:46:05Z
dc.date.available2018-11-26T15:46:05Z
dc.date.issued2018-01-05
dc.description.abstractNanoporous single-layers surfaces derived from silicene, named porous silicene (PS) and silicenylene (SC) have been studied via periodic density functional theory with a modified B3LYP functional combined with an all-electron Gaussian basis set. The structural, elastic, electronic and vibrational properties of these nanoporous surfaces were simulated and analyzed. The results show that both PS and SC structures had a non-null band gap and a buckled structure such as pristine silicene, besides that they are more susceptible to longitudinal and transversal deformation than silicene. The large and well-defined porous diameter of PS and SC can bring new applications, such as gas separation, filtering and as anode material for lithium-ion batteries. These results are a challenge for the experimentalists to synthetize these new nanomaterials, comparing their properties with those described in this work.en
dc.description.affiliationSao Paulo State Univ, Modeling & Mol Simulat Grp CDMF, POB 17033-360, Bauru, SP, Brazil
dc.description.affiliationUniv Fed Sao Carlos, Chem Inst CDMF, POB 14801-907, Sao Carlos, SP, Brazil
dc.description.affiliationUnespSao Paulo State Univ, Modeling & Mol Simulat Grp CDMF, POB 17033-360, Bauru, SP, Brazil
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipIdCNPq: 46126-4
dc.description.sponsorshipIdCAPES: 787027/2013
dc.description.sponsorshipIdCAPES: 8881.068492/2014-01
dc.description.sponsorshipIdFAPESP: 2013/07296-2
dc.description.sponsorshipIdFAPESP: 2016/07476-9
dc.description.sponsorshipIdFAPESP: 2016/25500-4
dc.format.extent9
dc.identifierhttp://dx.doi.org/10.1007/s00214-017-2188-6
dc.identifier.citationTheoretical Chemistry Accounts. New York: Springer, v. 137, n. 1, 9 p., 2018.
dc.identifier.doi10.1007/s00214-017-2188-6
dc.identifier.fileWOS000419481200001.pdf
dc.identifier.issn1432-881X
dc.identifier.urihttp://hdl.handle.net/11449/160003
dc.identifier.wosWOS:000419481200001
dc.language.isoeng
dc.publisherSpringer
dc.relation.ispartofTheoretical Chemistry Accounts
dc.rights.accessRightsAcesso aberto
dc.sourceWeb of Science
dc.subjectNanoporous
dc.subjectSilicene
dc.subjectGraphene-like
dc.subjectPorous silicene
dc.subjectModified functional
dc.subjectB3LYP
dc.titlePorous silicene and silicon graphenylene-like surfaces: a DFT studyen
dc.typeArtigo
dcterms.licensehttp://www.springer.com/open+access/authors+rights?SGWID=0-176704-12-683201-0
dcterms.rightsHolderSpringer

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