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

作者：Jamal Omidi Majid; ShayanMehr Mahdi^*; Rafiee Roham

来源：Latin American Journal of Solids and Structures, 2016, 13(5): 1016-1029.

DOI：10.1590/1679-78252508

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

The main goal of this research is to extract a suitable continuum modeling of buckyball-C-60. For this purpose, firstly the lattice structure of buckyball-C-60 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 C-60-fullerene spherical structures can be modeled using a shell with 0.665 angstrom thickness, 5.07 TPa elastic modulus and 0.165 Poisson's ratio or a shell with 0.75 angstrom thickss, 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 C-60 is faultless.

• 出版日期2016