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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study

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Autor(es):
de Sousa, J. M. [1, 2, 3] ; Aguiar, A. L. [1] ; Girao, E. C. [1] ; Fonseca, Alexandre F. [2, 3] ; Souza Filho, A. G. [4] ; Galvao, Douglas S. [2, 3]
Número total de Autores: 6
Afiliação do(s) autor(es):
[1] Univ Fed Piaui, Dept Fis, BR-64049550 Teresina, PI - Brazil
[2] Univ Campinas UNICAMP, Ctr Computat Engn & Sci, BR-13083959 Campinas, SP - Brazil
[3] Univ Campinas UNICAMP, Dept Appl Phys, BR-13083959 Campinas, SP - Brazil
[4] Univ Fed Ceara, Dept Fis, BR-60445900 Fortaleza, Ceara - Brazil
Número total de Afiliações: 4
Tipo de documento: Artigo Científico
Fonte: MRS ADVANCES; v. 3, n. 1-2, p. 97-102, 2018.
Citações Web of Science: 0
Resumo

The study of the mechanical properties of nanostructured systems has gained importance in theoretical and experimental research in recent years. Carbon nanotubes (CNTs) are one of the strongest nanomaterials found in nature, with Young's Modulus (YM) in the order 1.25 TPa. One interesting question is about the possibility of generating new nanostructures with 1D symmetry and with similar and/or superior CNT properties. In this work, we present a study on the dynamical, structural, mechanical properties, fracture patterns and YM values for one class of these structures, the so-called pentagraphene nanotubes (PGNTs). These tubes are formed rolling up pentagraphene membranes (which are quasi-bidimensional structures formed by densely compacted pentagons of carbon atoms in sp(3) and sp(2) hybridized states) in the same form that CNTs are formed from rolling up graphene membranes. We carried out fully atomistic molecular dynamics simulations using the ReaxFF force field. We have considered zigzag-like and armchair-like PGNTs of different diameters. Our results show that PGNTs present E-Y similar to 800 GPa with distinct elastic behavior in relation to CNTs, mainly associated with mechanical failure, chirality dependent fracture patterns and extensive structural reconstructions. (AU)

Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
Beneficiário:Munir Salomao Skaf
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
Processo FAPESP: 16/00023-9 - Simulação e modelagem de nanoestruturas e materiais nanoestruturados
Beneficiário:Alexandre Fontes da Fonseca
Linha de fomento: Auxílio à Pesquisa - Regular