The COMPASS force field: validation for carbon nanoribbons

Abstract

The COMPASS force field has been successfully applied in a large number of materials simulations, including the analysis of structural, electrical, thermal, and mechanical properties of carbon nanoparticles. This force field has been parameterized using quantum mechanical data and is based on hundreds of molecules as a training set, but such analysis for graphene sheets was not carried out. The objective of the present study is the verification of how good the COMPASS force field parameters can accurately describe the frequency spectrum of atomic vibrations of graphene, graphane and fluorographene sheets. We showed that the COMPASS force field allows to describe with good accuracy the frequency spectrum of atomic vibrations of graphane and fluorographene sheets, whose honeycomb hexagonal lattice is formed by sp3 hybridization. On the other hand, the force field doesn't describe very well the frequency spectrum of graphene sheet, whose planar hexagonal lattice is formed by sp2 banding. In that case the frequency spectrum of out-of-plane vibrations differs greatly from the experimental data - bending stiffness of a graphene sheet is strongly over estimated. We present the correction of parameters of out-of-plane and torsional potentials of the force field, that allows to achieve the coincidence of vibration frequency with experimental data. After such corrections the COMPASS force field can be used to describe the dynamics of flat graphene sheets and carbon nanotubes.