Elastic properties of graphyne-based nanotubes

Autor(es)

De Sousa, J. M. ^[1] ; Bizao, R. A. ^[2] ; Sousa Filho, V. P. ^{[3, 4]} ; Aguiar, A. L. ^[3] ; Coluci, V. R. ^[5] ; Pugno, N. M. ^{[6, 2, 7]} ; Girao, E. C. ^[3] ; Souza Filho, A. G. ^[8] ; Galvao, D. S. ^{[9, 10]}

Afiliação do(s) autor(es)

^[1] Inst Fed Piaui IFPI, BR-64770000 Sao Raimundo Nonato, Piaui - Brazil

^[2] Univ Trento, Dept Civil Environm & Mech Engn, Lab Bioinspired & Graphene Nanomech, Via Mesiano 77, I-38123 Trento - Italy

^[3] Univ Fed Piaui, Dept Fis, BR-64049550 Teresina, Piaui - Brazil

^[4] Inst Fed Maranhao IFMA, BR-65940000 Grajau, Maranhao - Brazil

^[5] Univ Estadual Campinas, Sch Technol, UNICAMP, BR-13484332 Limeira, SP - Brazil

^[6] Queen Mary Univ London, Sch Engn & Mat Sci, Mile End Rd, London E1 4NS - England

^[7] Edoardo Amaldi Fdn, Ket Lab, Via Politecn Snc, I-00133 Rome - Italy

^[8] Univ Fed Ceara, Ctr Ciencias, Dept Fis, BR-60455760 Fortaleza, Ceara - Brazil

^[9] Univ Estadual Campinas, Appl Phys Dept, UNICAMP, BR-13083959 Campinas, SP - Brazil

^[10] Univ Estadual Campinas, Ctr Computat Engn & Sci, UNICAMP, BR-13083959 Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: COMPUTATIONAL MATERIALS SCIENCE; v. 170, DEC 2019.
• Citações Web of Science: 3

Resumo

Graphyne nanotubes (GNTs) are nanostructures obtained from rolled up graphyne sheets, in the same way carbon nanotubes (CNTs) are obtained from graphene ones. Graphynes are 2D carbon-allotropes composed of atoms in sp and sp(2) hybridized states. Similarly to conventional CNTs, GNTs can present different chiralities and electronic properties. Because of the acetylenic groups (triple bonds), GNTs exhibit large sidewall pores that influence their mechanical properties. In this work, we studied the mechanical response of GNTs under tensile stress using fully atomistic molecular dynamics simulations and density functional theory (DFT) calculations. Our results show that GNTs mechanical failure (fracture) occurs at larger strain values in comparison to corresponding CNTs, but paradoxically with smaller ultimate strength and Young's modulus values. This is a consequence of the combined effects of the existence of triple bonds and increased porosity/flexibility due to the presence of acetylenic groups. (AU)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs