Auxetic properties of a newly proposed γ-graphyne-like material

• Autor(a) principal: Paupitz, Ricardo [UNESP]
• Data de Publicação: 2022
• Outros Autores: da Silva, Tales J., Caldas, Marilia J., Galvão, Douglas S., Fonseca, Alexandre F.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UNESP
• Texto Completo: http://dx.doi.org/10.1016/j.cplett.2021.139220; http://hdl.handle.net/11449/222920
• topic: Carbon materials; Elastic properties; Simulation and modelling

A new auxetic (negative Poisson's ratio values) structure based on a γ-graphyne structure, here named AγG structure, is proposed. The AγG structural/mechanical and electronic properties, as well as its thermal stability, were investigated using classical reactive and quantum molecular dynamics simulations. AγG is shown to have a bandgap larger than 1.6 eV and be thermally stable at a large range of temperatures. The classical and quantum results validate that the AγG is auxetic, both when isolated (vacuum) and when deposited on a copper substrate. We believe that this is the densest auxetic structure belonging to the graphyne-like families.