Auxetic properties of a newly proposed gamma-graphyne-like material
| Autor: | Galvão, Douglas Soares, 1961, Fonseca, Alexandre Fontes da, 1973 |
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| Přispěvatelé: | UNIVERSIDADE ESTADUAL DE CAMPINAS |
| Rok vydání: | 2022 |
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| Zdroj: | Repositório da Produção Científica e Intelectual da Unicamp Universidade Estadual de Campinas (UNICAMP) instacron:UNICAMP |
| Popis: | Agradecimentos: Authors acknowledge support from the Brazilian agencies FAPESP (grants 2013/08293–7, 2018/03961–5 and 2020/02044–9) and CNPq (grants 437034/2018–6, 310369/2017–7 and 311587/2018–6). MJC, DSG, and TJS would like to thank the National Institute for Science and Technology on Organic Electronics (CNPq 573762/2008–2 and FAPESP 2008/57706–4). The authors acknowledge support from the John David Rogers Computing Center (CCJDR) at the Institute of Physics "Gleb Wataghin", University of Campinas. Part of the computational resources was also provided by the National Laboratory for Scientific Computing, LNCC/MCTIC(LNCC/SantosDumont) Abstract: A new auxetic (negative Poisson's ratio values) structure based on a gamma-graphyne structure, here named A gamma G structure, is proposed. The A gamma G structural/mechanical and electronic properties, as well as its thermal stability, were investigated using classical reactive and quantum molecular dynamics simulations. A gamma G 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 A gamma G 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 FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ Fechado |
| Databáze: | OpenAIRE |
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