Covalently linked porphyrins as one-dimensional conductors

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dc.creatorSamuel Mendes de Vasconcelos
dc.creatorNatália Paz Neme
dc.creatorMario Sergio de Carvalho Mazzoni
dc.date.accessioned2025-05-14T13:30:00Z
dc.date.accessioned2025-09-09T00:11:25Z
dc.date.available2025-05-14T13:30:00Z
dc.date.issued2021
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)
dc.identifier.doihttps://doi.org/10.1021/acs.jpclett.1c03327
dc.identifier.issn1948-7185
dc.identifier.urihttps://hdl.handle.net/1843/82256
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofThe journal of physical chemistry letters
dc.rightsAcesso Restrito
dc.subjectNanofios
dc.subjectEstrutura química
dc.subjectEstrutura molecular
dc.subject.otherNanothread
dc.subject.otherPhthalocyanine
dc.subject.otherChemical structure
dc.subject.otherMolecular structure
dc.subject.otherNitrogen
dc.titleCovalently linked porphyrins as one-dimensional conductors
dc.typeArtigo de periódico
local.citation.epage10792
local.citation.issue44
local.citation.spage10788
local.citation.volume12
local.description.resumoWe apply first-principles calculations to address the problem of the formation and characterization of covalently linked porphyrin-like structures. We show that upon pressure a rehybridization process takes place which leads to one- dimensional compounds resembling nanothreads, in which carbon atoms are all 4- fold coordinated. We also show that the resulting nanostructures have metallic character and possess remarkable mechanical properties. Moreover, in the case of porphyrin−metal complexes, we find that the covalently linked structures may be a platform for the stabilization of straight metallic wires.
local.identifier.orcidhttps://orcid.org/0000-0002-7978-2134
local.identifier.orcidhttps://orcid.org/0000-0001-5897-6936
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://pubs.acs.org/doi/10.1021/acs.jpclett.1c03327

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