Computational study of elastic, structural stability and dynamics properties of penta-graphene membrane

Author(s)

De Sousa, J. M. ^[1] ; Aguiar, A. L. ^[2] ; Girao, E. C. ^[2] ; Fonseca, Alexandre F. ^[3] ; Souza Filho, A. G. ^[4] ; Galvao, D. S. ^{[3, 5]}

Affiliation

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

^[2] Univ Fed Piaui, Dept Fis, BR-64049550 Teresina, Piaui - Brazil

^[3] Univ Estadual Campinas, Dept Appl Phys, BR-13083970 Campinas, SP - Brazil

^[4] Univ Fed Ceara, Dept Fis, Ctr Ciencias, BR-60455900 Fortaleza, Ceara - Brazil

^[5] State Univ Campinas UNICAMP, Ctr Comp Engn & Sci, BR-13083859 Campinas, SP - Brazil

• Document type: Journal article
• Source: Chemical Physics; v. 542, FEB 1 2021.
• Web of Science Citations: 0

Abstract

Recently, a new two-dimensional carbon allotrope called Penta-graphene membrane was proposed. The Pentagraphene membrane exhibits interesting mechanical and electronic properties, including typical band gap values of semiconducting materials. Penta-graphene has a Cairo-tiling-like 2D lattice of non coplanar pentagons and its mechanical properties still have not been fully investigated. In this work, we combined reactive molecular dynamics (MD) simulations and density functional theory (DFT) calculations to investigate the mechanical properties and fracture patterns of Penta-graphene membranes under tensile stress. We show that Penta-graphene membranes can hold up to 20% of strain and that fracture occurs only after substantial dynamical bond breaking and the formation of 7, 8 and 11 carbon rings, as well as carbon chains. The stress-strain behavior was observed to follow two regimes, one exhibiting linear elasticity followed by a plastic one, involving carbon atom re-hybridization with the formation of carbon rings and chains. (AU)

• FAPESP's process: 18/02992-4 - Carbon Nanostructures: Modeling and Simulations
• Grantee: Alexandre Fontes da Fonseca
• Support Opportunities: Regular Research Grants