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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Mechanical and Thermal Stability of Graphyne and Graphdiyne Nanoscrolls

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Autor(es):
Solis, Daniel [1] ; Woellner, Cristiano [1, 2] ; Borges, Daiane D. [1] ; Galvao, Douglas S. [1]
Número total de Autores: 4
Afiliação do(s) autor(es):
[1] Univ Estadual Campinas, Appl Phys Dept, BR-13083959 Campinas, SP - Brazil
[2] Rice Univ, Dept Mat Sci & Nano Engn, Houston, TX - USA
Número total de Afiliações: 2
Tipo de documento: Artigo Científico
Fonte: MRS ADVANCES; v. 2, n. 2, p. 129-134, 2017.
Citações Web of Science: 1
Resumo

Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp(2) and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these structures have been experimentally realized. Graphyne nanoscrolls are structures obtained by rolling up graphyne sheets into papyrus-like structures. In this work, we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics of nanoscroll formation for a series of graphyne (alpha, beta, and delta types) structures. We have also investigated their thermal stability for a temperature range of 200-1000K. Our results show that stable nanoscrolls can be formed for all structures considered here. Their stability depends on a critical value of the ratio between length and height of the graphyne sheets. Our findings also show that these structures are structurally less stable then graphene-based nanoscrolls. This can be explained by the graphyne higher structural porosity which results in a decreased pi-pi stacking interactions. (AU)

Processo FAPESP: 16/12340-9 - Propriedades estruturais e mecânicas de espumas baseadas no carbono
Beneficiário:Cristiano Francisco Woellner
Linha de fomento: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado
Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
Beneficiário:Munir Salomao Skaf
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs