NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2011, 2 (2), P. 91–97
MD CALCULATION MECHANICAL PROPERTIES
OF FLUOROGRAPHENE
M. A. Mazo(1), E. B. Gusarova(1), T.P. Tovstik(2), N.K. Balabaev(3)
(1)Semenov Institute of Chemical Physics, RAS, Moscow, Russia
(2)Institute for Problems in Mechanical Engineering, RAS, Saint Petersburg, Russia
(3)Institute of Mathematical Problems of Biology, RAS, Pushchino, Russia
mikhail.mazo1@gmail.com, tovstik t@mail.ru
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.
Keywords: fluorographene.
UDC 539.3
PACS 46.25.Cc, 68.35.Rh