MD CALCULATION MECHANICAL PROPERTIES OF FLUOROGRAPHENE
Аннотация:
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 numbercounts ofstructural defects. The elastic moduluswas calculated fromthe curves of forceversusdisplacement obtained at slow rates of deformation. Bending stiffness was estimated independentlyfromthe nonlineardeformation under compression. The atomistic results are explained in terms of a continuum model for the thin plates.
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