A Study on Equivalent Spherical Structure of Buckyball-C 60 Based on Continuum Shell Model

Abstract

Abstract The main goal of this research is to extract a suitable continuum modeling of buckyball-C60. For this purpose, firstly the lattice structure of buckyball-C60 is modelled and subsequently a spherical structure equivalent to fullerene structure is considered. The fullerene structure modeled with shell elements is under internal pressure and in the continuum shell modeling process. The results of simulation demonstrate that the fullerene structure can be modelled using spherical structure. The comparison between strain energies of the equivalent fullerene spherical model and molecular mechanics model under radial displacement, shows that C60-fullerene spherical structures can be modeled using a shell with 0.665 Å thickness, 5.07 TPa elastic modulus and 0.165 Poisson's ratio or a shell with 0.75 Å thickness, 4.84 TPa elastic modulus and 0.19 Poisson's ratio. Moreover, the applied elliptical strain is used to demonstrate that the performance of the continuum spherical shell model of C60 is faultless.

Keywords

• Fullerene
• Continuum shell model
• Molecular mechanics
• Elastic modulus