Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.contributorSorbonne Université-
Autor(es): dc.contributorTorino University-
Autor(es): dc.creatorMarana, Naiara Leticia [UNESP]-
Autor(es): dc.creatorNoel, Yves-
Autor(es): dc.creatorSambrano, Julio Ricardo [UNESP]-
Autor(es): dc.creatorRibaldone, Chiara-
Autor(es): dc.creatorCasassa, Silvia-
Data de aceite: dc.date.accessioned2022-02-22T00:54:13Z-
Data de disponibilização: dc.date.available2022-02-22T00:54:13Z-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-05-13-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1021/acs.jpca.1c01682-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/208713-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/208713-
Descrição: dc.descriptionA general, versatile and automated computational algorithm to design any type of multiwall nanotubes of any chiralities is presented for the first time. It can be applied to rolling up surfaces obtained from cubic, hexagonal, and orthorhombic lattices. Full exploitation of the helical symmetry permits a drastic reduction of the computational cost and therefore opens to the study of realistic systems. As a test case, the structural, electronic, mechanical, and transport properties of multiwall carbon nanotubes (MWCNT) are calculated using a density functional theory approach, and results are compared with those of the corresponding layered (graphene-like) precursors. The interaction between layers has a general minimum for the inter-wall distance of ≈3.4 Å, in good agreement with experimental and computed optimal distances in graphene sheets. The metallic armchair and semiconductor zigzag MWCNT are almost isoenergetic and their stability increases as the number of walls increases. The vibrational fingerprint provides a reliable tool to identify the chirality and the thickness of the nanostructures. Finally, some promising thermoelectric features of the semiconductor MWCNT are reproduced and discussed.-
Descrição: dc.descriptionModeling and Molecular Simulation Group-CDMF São Paulo State University UNESP-
Descrição: dc.descriptionInstitut des Sciences de la Terre Paris (ISTeP) Sorbonne Université-
Descrição: dc.descriptionTheoretical Group of Chemistry Chemistry Department I.F.M. Torino University-
Descrição: dc.descriptionModeling and Molecular Simulation Group-CDMF São Paulo State University UNESP-
Formato: dc.format4003-4012-
Idioma: dc.languageen-
Relação: dc.relationJournal of Physical Chemistry A-
???dc.source???: dc.sourceScopus-
Título: dc.titleAb Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.