Hostname: page-component-848d4c4894-xm8r8 Total loading time: 0 Render date: 2024-06-21T23:26:25.906Z Has data issue: false hasContentIssue false
  • English
  • Français

Mechanical and Thermal Stability of Graphyne and Graphdiyne Nanoscrolls

Published online by Cambridge University Press:  01 February 2017

Daniel Solis ,
Cristiano F. Woellner ,
Daiane D. Borges  and
Douglas S. Galvao
Daniel Solis
Affiliation:
Applied Physics Department, University of Campinas - UNICAMP, Campinas-SP13083-959, Campinas-SP, Brazil
Cristiano F. Woellner*
Affiliation:
Applied Physics Department, University of Campinas - UNICAMP, Campinas-SP13083-959, Campinas-SP, Brazil Department of Materials Science and Nano Engineering, Rice University, Houston, Texas, USA
Daiane D. Borges
Affiliation:
Applied Physics Department, University of Campinas - UNICAMP, Campinas-SP13083-959, Campinas-SP, Brazil
Douglas S. Galvao
Affiliation:
Applied Physics Department, University of Campinas - UNICAMP, Campinas-SP13083-959, Campinas-SP, Brazil
*
*(Email: crisfisico@gmail.com)
Get access

Abstract

Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2 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 (α, β, and δ 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.

Keywords

actuatornanostructureporosity
Type
Articles
Information
MRS Advances , Volume 2 , Issue 2: Nanomaterials , 2017 , pp. 129 - 134
Copyright
Copyright © Materials Research Society 2017 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Baughman, R. H., Eckhardt, H. and Kertesz, M., J. Chem. Phys. 87, 6687 (1987).Google Scholar
Coluci, V. R., Braga, S. F., Legoas, S. B., Galvao, D. S., and Baughman, R. H., Phys. Rev. B 68, 035430 (2003).Google Scholar
Malko, D., Neiss, C., Vines, F., and Gorling, A., Phys. Rev. Lett. 108, 086804 (2012).Google Scholar
Autreto, P. A. S., de Sousa, J. M., and Galvao, D. S., Carbon 77, 829 (2014).Google Scholar
de Sousa, J. M., Brunetto, G., Coluci, V. R. and Galvao, D. S., Carbon 96, 14 (2016).Google Scholar
Li, G., Li, Y., Guo, H., Li, Y. and Zhu, D., Chem. Commun. 46, 3256 (2010)Google Scholar
Li, G., Li, Y., Qian, X., Liu, H., Lin, H., Chen, N., and Li, Y., J. Phys. Chem. C 115, 2611 (2011).Google Scholar
Enyashin, A. N. and Ivanovskii, A. L., Phys. St. Solid B, 1 (2011).Google Scholar
Braga, S. F., Coluci, V. R. Legoas, S. B., Giro, R., Galvao, D. S., and Baughman, R. H., Nano Lett. 4, 881 (2004).Google Scholar
Perim, E., Machado, L. D. and Galvao, D. S., Frontiers in Materials, 1, 31 (2014).Google Scholar
Van Duin, A. C. T., Dasgupta, S., Lorant, F., Goddard, W. A., J. Phys. Chem. A, 105, 9396 (2001)Google Scholar
Plimpton, S. J., Comput. Phys., 117, 1 (1995). http://lammps.sandia.gov (accessed on 01/06/2017).Google Scholar
Loomis, J., Fan, X., Khosravi, F., Xu, P., Fletcher, M., Cohn, R. W., and Panchapakesan, B., Sci. Rep. 3, 1900 (2013).Google Scholar