Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures

Author(s)

Solis, Daniel A. ^{[1, 2, 3]} ; Borges, Daiane D. ^{[1, 2]} ; Woellner, Cristiano F. ^{[1, 2]} ; Galvao, Douglas S. ^{[1, 2]}

Affiliation

^[1] Univ Campinas UNICAMP, Appl Phys Dept, BR-13083959 Campinas, SP - Brazil

^[2] Univ Campinas UNICAMP, Ctr Computat Engn & Sci, BR-13083959 Campinas, SP - Brazil

^[3] Univ Grenoble Alpes, Grenoble INP, CEA, CNRS, INAC SPINTEC, F-38000 Grenoble - France

• Document type: Journal article
• Source: ACS APPLIED MATERIALS & INTERFACES; v. 11, n. 3, p. 2670-2676, JAN 23 2019.
• Web of Science Citations: 8

Abstract

Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the coexistence of sp and sp(2) hybridized carbon atoms. The main differences between graphynes and graphdiynes are the number of acetylenic groups (one and two for graphynes and graphdiynes, respectively). Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized membranes rolled into papyrus-like structures. In this work we studied through molecular dynamics simulations, using reactive potentials, the structural and thermal (up to 1000 K) stability of alpha,beta,gamma-graphyne and alpha,beta,gamma-graphdiyne scrolls. Our results demonstrate that stable nanoscrolls can be created for all the structures studied here, although they are less stable than corresponding graphene scrolls. This can be elucidated as a result of the higher graphyne/graphdiyne structural porosity in relation to graphene, and as a consequence, the pi-pi stacking interactions decrease. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 14/24547-1 - Theoretical investigations on growth and fracture mechanisms of graphene-based nanostructures
• Grantee: Cristiano Francisco Woellner
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 15/14703-9 - Theoretical study on the structural and mechanical properties of MOFs (metal-organic frameworks)
• Grantee: Daiane Damasceno Borges
• Support Opportunities: Scholarships in Brazil - Post-Doctoral