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

Autor(es)

Marana, Naiara Leticia ^{[1, 2]} ; Noel, Yves ^[3] ; Sambrano, Julio Ricardo ^[2] ; Ribaldone, Chiara ^[1] ; Casassa, Silvia ^[1]

Afiliação do(s) autor(es)

^[1] Torino Univ, Chem Dept IFM, Theoret Grp Chem, I-10124 Turin - Italy

^[2] Sao Paulo State Univ, UNESP, Modeling & Mol Simulat Grp CDMF, BR-17033360 Bauru, SP - Brazil

^[3] Sorbonne Univ, Inst Sci Terre Paris iSTeP, F-75006 Paris - France

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry A; v. 125, n. 18, p. 4003-4012, MAY 13 2021.
• Citações Web of Science: 0

Resumo

A 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 approximate to 3.4 angstrom, 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. (AU)

• Processo FAPESP: 19/08928-9 - Modelagem e Simulações da Funcionalização de Nanotubos Porosos Inorgânicos
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 19/12430-6 - Estudo computacional das propriedades de nanotubos multiwalled puros e funcionalizados
• Beneficiário: Naiara Letícia Marana
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado
• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 16/25500-4 - Funcionalização de nanotubos semicondutores via interface e adsorção de gases: uma abordagem computacional
• Beneficiário: Naiara Letícia Marana
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado