najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМОnajo-1104Research ArticleСтатьиMD calculation mechanical properties of FluorographeneМД-расчетные механические свойства флюрографенаМазоМ. А.MazoM. A.

Moscow

mikhail.mazo1@gmail.comГусароваЕ. Б.GusarovaE. B.

Moscow

ТовстикТ. П.TovstikT. P.

Saint Petersburg

tovstik_t@mail.ruБалабаевН. К.BalabaevN. K.

Pushchino

Semenov Institute of Chemical Physics, RASRussian FederationInstitute for Problems in Mechanical Engineering, RASRussian FederationInstitute of Mathematical Problems of Biology, RASRussian Federation201117082025229197Copyright © Mazo M.A., Gusarova E.B., Tovstik T.P., Balabaev N.K., 20252025Мазо М.А., Гусарова Е.Б., Товстик Т.П., Балабаев Н.К.Mazo M.A., Gusarova E.B., Tovstik T.P., Balabaev N.K.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/1104

We present the results for the elastic properties of a single layered carbon monofluoride or fluorographen (FG). The calculations were performed by molecular dynamics (MD) simulation using a force field with both bonded and non-bonded interatomic contributions, and the periodic boundary conditions in two dimensions, representing an infinite “nanoplate”. Simulations were fulfilled both for three basic conformations of FG [1] and for the FG with number counts of structural defects. The elastic modulus was calculated from the curves of force versus displacement obtained at slow rates of deformation. Bending stiffness was estimated independently from the nonlinear deformation under compression. The atomistic results are explained in terms of a continuum model for the thin plates.

.

fluorographeneThe research is supported by Division of Chemistry and Materials Technologies of RAS, grant of program N2; grant 11-02-01453; and Russian Foundation of Basic Investigations, grant 09-01-92002-HHC-a.ReferencesArtyukhov V. I., Chernozatonskii L. A. // J. Phys. Chem. A, 2010. V. 114. No. 16. P. 5389–5396.Artyukhov V. I., Chernozatonskii L. A. // J. Phys. Chem. A, 2010. V. 114. No. 16. P. 5389–5396.Nair R. R., Ren W. et al. // Small, 2010. V. 6, No. 24. P. 2877–2884.Nair R. R., Ren W. et al. // Small, 2010. V. 6, No. 24. P. 2877–2884.Robinson J. T. et al. // Nano Lett., 2010, V. 10, P. 3001.Robinson J. T. et al. // Nano Lett., 2010, V. 10, P. 3001.Withers F., Dubois M., Savchenko A.K. // Phys. Rev. B, 2010, V. 82, 073403. [5] Cheng S.-H. et al. // Phys. Rev. B, 2010, V. 81, 205435.Withers F., Dubois M., Savchenko A.K. // Phys. Rev. B, 2010, V. 82, 073403. [5] Cheng S.-H. et al. // Phys. Rev. B, 2010, V. 81, 205435.Osuna S. et al. // J. Phys. Chem. C, 2010. V. 114. P. 3340–3345.Osuna S. et al. // J. Phys. Chem. C, 2010. V. 114. P. 3340–3345.Charlier J.-C., Gonze X., Michenaud J.-P. // Phys. Rev. B, 1993. V. 47. No. 24. P. 16162–16168.Charlier J.-C., Gonze X., Michenaud J.-P. // Phys. Rev. B, 1993. V. 47. No. 24. P. 16162–16168.Leenaerts O., Peelaers H. et al. // Phys. Rev. B, 2010. V. 82, No. 19, 195436.Leenaerts O., Peelaers H. et al. // Phys. Rev. B, 2010. V. 82, No. 19, 195436.Klintenberg M., Lebegue S., Katsnelson M. I., Eriksson O. // Phys. Rev. B, 2010. V. 81. 085433.Klintenberg M., Lebegue S., Katsnelson M. I., Eriksson O. // Phys. Rev. B, 2010. V. 81. 085433.Samarakoon et al. // Small, 2011. V. 7. No. 7, P. 965–969.Samarakoon et al. // Small, 2011. V. 7. No. 7, P. 965–969.Watkins E. K., Jorgensen W. L. // J. Phys. Chem. A, 2001, V. 105, No. 16, P. 4118.Watkins E. K., Jorgensen W. L. // J. Phys. Chem. A, 2001, V. 105, No. 16, P. 4118.Borodin O., Smith G. D., Bedrov D. // J. Phys. Chem. B, 2002. V. 106. No. 38. P. 9912–9922.Borodin O., Smith G. D., Bedrov D. // J. Phys. Chem. B, 2002. V. 106. No. 38. P. 9912–9922.Jang S. S., Blanco M., Goddard W. A., Caldwell G., Ross R. B. // Macromol., 2003. V. 36. No. 14. P. 5331-5341.Jang S. S., Blanco M., Goddard W. A., Caldwell G., Ross R. B. // Macromol., 2003. V. 36. No. 14. P. 5331-5341.Allen M. P., Tildesley D. J. Computer Simulation of Liquids. — Oxford: Clarendon Press, 1987.Allen M. P., Tildesley D. J. Computer Simulation of Liquids. — Oxford: Clarendon Press, 1987.Lemak A. S., Balabaev N. K. // Mol. Simul. 1995. V. 15. No. 4. P. 223.Lemak A. S., Balabaev N. K. // Mol. Simul. 1995. V. 15. No. 4. P. 223.Lemak A. S., Balabaev N. K. // J. Comput. Chem. 1996. V. 17. No. 15. P. 1685.Lemak A. S., Balabaev N. K. // J. Comput. Chem. 1996. V. 17. No. 15. P. 1685.Berendsen H. J. C., Postma J. P. M., Gunsteren W. F., Nola A., Haak J. R. // J. Chem. Phys. 1984. V. 81. No. 8. P. 3684.Berendsen H. J. C., Postma J. P. M., Gunsteren W. F., Nola A., Haak J. R. // J. Chem. Phys. 1984. V. 81. No. 8. P. 3684.Rodionova V. A., Titaev B. F., Chernykh K. F. Applied theory of anisotropic plates and shells. — SPb.: SPbGU, 1996. — 278 p.Rodionova V. A., Titaev B. F., Chernykh K. F. Applied theory of anisotropic plates and shells. — SPb.: SPbGU, 1996. — 278 p.Zhou J., Huang R. // J. Mech. and Phys. of Solids, 2008. V. 56. P. 1609–1623.Zhou J., Huang R. // J. Mech. and Phys. of Solids, 2008. V. 56. P. 1609–1623.

The authors declare that there are no conflicts of interest present.