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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/64086
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dc.creatorOrlando José Silveira Júniorpt_BR
dc.creatorSimone Silva Alexandrept_BR
dc.creatorHelio Chachampt_BR
dc.date.accessioned2024-02-16T18:25:27Z-
dc.date.available2024-02-16T18:25:27Z-
dc.date.issued2016-
dc.citation.volume120pt_BR
dc.citation.issue35pt_BR
dc.citation.spage19796pt_BR
dc.citation.epage19803pt_BR
dc.identifier.doihttps://doi.org/10.1021/acs.jpcc.6b05081pt_BR
dc.identifier.issn1932-7455pt_BR
dc.identifier.urihttp://hdl.handle.net/1843/64086-
dc.description.resumoWe present a tight-binding model that allows a quantitative fitting of the ab initio band structure, near the Fermi energy, of several 2D metal–organic and covalent–organic honeycomb-like frameworks. The model is based on the kagome–honeycomb lattice, defined as the superposition of the named lattices. The full spectrum of the model Hamiltonian is analytically solvable in the case of one orbital per site and nearest-neighbor hopping, and at selected points of the Brillouin zone for hopping up to second neighbors. With proper choices of parameters and band occupation, the model describes five types of electronic structure within this class of materials. All five types are obtained in explicit fittings of the model to first-principles calculations of 2D frameworks. The model also permits the identification of crystallographic point group broken symmetries that lead to band gap openings in Cu3(HITP)2. Spin–orbit effects are also investigated in model and first-principles calculations of Ni3C12S12.pt_BR
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológicopt_BR
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Geraispt_BR
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorpt_BR
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)pt_BR
dc.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE FÍSICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.relation.ispartofThe Journal of Physical Chemistry C-
dc.rightsAcesso Restritopt_BR
dc.subjectElectron statespt_BR
dc.subjectBand structurept_BR
dc.subjectCovalent organic frameworkspt_BR
dc.subjectFirst-principles calculationspt_BR
dc.subjectGroup theorypt_BR
dc.subject.otherEstrutura eletrônicapt_BR
dc.subject.otherTeoria de grupospt_BR
dc.titleElectron states of 2D metal-organic and covalent-organic honeycomb frameworks: ab initio results and a general fitting hamiltonianpt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://pubs.acs.org/doi/10.1021/acs.jpcc.6b05081pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-0403-9485pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-1036-3265pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-5041-9094pt_BR
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