BEHAVIOR OF DIFFERENT MODELS OF GRAPHENE UNDER TENSION
Abstract
Young’s modulus and Poisson’s ratio for graphene sheet models have been calculated in the framework of the finite element method as well as using semi-empirical PM6 and ab initio and DFT approaches. All three groups of the methods predict a monotonic increase of Young’s modulus with increasing a sample size with turning the curves to asymptote for bulk samples. Young’s modulus value calculated using quantum-chemical method PM6 converges to 1.01 TPa, reaching this value for the 9 × 15 model (C304H50). This value is in a good agreement with the literature data obtained both experimentally and theoretically for a bulk sample of graphene.
About the Authors
VADIM E. MATULIS
НИИ физико-химических проблем БГУ, Минск
Belarus
Belarus
VITALY E. MATULIS
НИИ физико-химических проблем БГУ, Минск
Belarus
Belarus
Yu. E. NAGORNY
Белорусский государственный университет, Минск
Belarus
Belarus
V. I. REPCHENKOV
Белорусский государственный университет, Минск
Belarus
Belarus
O. A. IVASHKEVICH
НИИ физико-химических проблем БГУ, Минск
Belarus
Belarus
References
1. Li C. // Int. J. Solids Struct. 2003. Vol. 40. P. 2487–2499.
2. Гольдштейн Р. В., Ченцов А. В. // Изв. РАН МТТ. 2005. № 4. C. 57-74.
3. Журавков М. А., Нагорный Ю. Е., Репченков В. И. // Российские нанотехнологии. 2011. Т. 6, № 9–10. С. 92–99.
4. Van Lier G., Van Alsenoy C., Van Doren V., Geerlings P. // Chem. Phys. Lett. 2000. Vol. 326, N 1–2. P. 181–185.
5. Frisch M. J. et al. // Gaussian 09, Revision A.02. Gaussian, Inc., Wallingford CT, 2009.
6. Stewart J. J. P. // J. Mol. Model. 2007. Vol. 13, N 12. P. 1173–1213.
7. Becke A. D. // J. Chem. Phys. 1993. Vol. 98, N 7. P. 5648-5652.
8. Head-Gordon M., Pople J. A., Frisch M. J. // Chem. Phys. Lett. 1998. Vol. 153, N 6. P. 503-506.
Review
Views: 792
Email this article 