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The COMPASS force field has been successfully applied in a large number ofmaterials simulations, including the analysis of structural, electrical,thermal, and mechanical properties of carbon nanoparticles. This force fieldhas been parameterized using quantum mechanical data and is based on hundredsof molecules as a training set, but such analysis for graphene sheets was notcarried out. The objective of the present study is the verification of how goodthe COMPASS force field parameters can accurately describe the frequencyspectrum of atomic vibrations of graphene, graphane and fluorographene sheets.We showed that the COMPASS force field allows to describe with good accuracythe frequency spectrum of atomic vibrations of graphane and fluorographenesheets, whose honeycomb hexagonal lattice is formed by sp3 hybridization. Onthe other hand, the force field doesn't describe very well the frequencyspectrum of graphene sheet, whose planar hexagonal lattice is formed by sp2banding. In that case the frequency spectrum of out-of-plane vibrations differsgreatly from the experimental data - bending stiffness of a graphene sheet isstrongly over estimated. We present the correction of parameters ofout-of-plane and torsional potentials of the force field, that allows toachieve the coincidence of vibration frequency with experimental data. Aftersuch corrections the COMPASS force field can be used to describe the dynamicsof flat graphene sheets and carbon nanotubes.

The COMPASS force field: validation for carbon nanoribbons