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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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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]
Total Authors: 6
[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
Total Affiliations: 4
Document type: Journal article
Source: MRS ADVANCES; v. 3, n. 1-2, p. 97-102, 2018.
Web of Science Citations: 0

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)

FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 16/00023-9 - Modeling and Simulation of Nanostructures and Nanostructured Materials
Grantee:Alexandre Fontes da Fonseca
Support type: Regular Research Grants