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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Mechanical and Thermal Stability of Graphyne and Graphdiyne Nanoscrolls

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Solis, Daniel [1] ; Woellner, Cristiano [1, 2] ; Borges, Daiane D. [1] ; Galvao, Douglas S. [1]
Total Authors: 4
[1] Univ Estadual Campinas, Appl Phys Dept, BR-13083959 Campinas, SP - Brazil
[2] Rice Univ, Dept Mat Sci & Nano Engn, Houston, TX - USA
Total Affiliations: 2
Document type: Journal article
Source: MRS ADVANCES; v. 2, n. 2, p. 129-134, 2017.
Web of Science Citations: 1

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)

FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 16/12340-9 - Structural and mechanical properties of carbon-based foams
Grantee:Cristiano Francisco Woellner
Support type: Scholarships abroad - Research Internship - Post-doctor