A Vibrational Potential Function for Molecular Dynamics Simulation of Buckminsterfullerene

Abstract

A vibrational potential function is proposed for Buckminsterfullerene (C₆₀) in terms of stretching, bending and torsional coordinates. Good agreement of calculated with experimental frequencies is found. On the basis of this potential function a molecular dynamics study of C₆₀ is performed with simulation of the Raman spectrum.