| Full text | |
| Author(s): |
Brandao, W. H. S.
[1]
;
Aguiar, A. L.
[1]
;
Ribeiro, L. A.
[2]
;
Galvao, D. S.
[3, 4]
;
De Sousa, J. M.
[5]
Total Authors: 5
|
| Affiliation: | [1] Univ Fed Piaui, Dept Fis, Teresina, Piaui - Brazil
[2] Univ Brasilia, Inst Phys, BR-70910900 Brasilia, DF - Brazil
[3] Univ Estadual Campinas, Appl Phys Dept, Campinas, SP - Brazil
[4] Univ Estadual Campinas, Ctr Comp Engn & Sci, Campinas, SP - Brazil
[5] Inst Fed Piaui IFPI, BR-64770000 Sao Raimundo Nonato, Piaui - Brazil
Total Affiliations: 5
|
| Document type: | Journal article |
| Source: | ChemPhysChem; v. 22, n. 7 MAR 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
Carbon-based tubular materials have sparked a great interest in future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene (PopNTs). Popgraphene is a 2D carbon allotrope composed of 5-8-5 rings. We carried out fully atomistic reactive (ReaxFF) molecular dynamics for PopNTs of different chiralities (on; 0THORN and o0; nTHORN) and/or diameters and at different temperatures (from 300 up to 1200 K). Results showed that the tubes are thermally stable (at least up to 1200 K). All tubes presented stress/strain curves with a quasi-linear behavior followed by an abrupt drop of stress values. Interestingly, armchair-like PopNTs (o0; nTHORN) can stand a higher strain load before fracturing when contrasted to the zigzag-like ones (on; 0THORN). Moreover, it was obtained that Young's modulus (Y-Mod) (750-900 GPa) and ultimate strength (sUS) (120150 GPa) values are similar to the ones reported for conventional armchair and zigzag carbon nanotubes. YMod values obtained for PopNTs are not significantly temperature-dependent. While the sUS values for the o0; nTHORN showed a quasi-linear dependence with the temperature, the on; 0THORN exhibited no clear trends. (AU) | |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |