The Molecular Mechanics Model of Carbon Allotropes

Abstract

Carbon can form numerous allotropes because of its valency. Graphene, carbon nanotubes,<br />capped carbon nanotubes, buckyballs, and nanocones are well-known polymorphs of carbon.<br />Remarkable mechanical properties of these carbon atoms have made them the subject of intense<br />research. Several studies have been conducted on carbon nanotubes or graphene. In the present<br />study, the molecular mechanics method was applied to model five polymorphs of carbon with<br />a uniform approach and compare the allotropes of carbon in detail. Also, we obtained Young's<br />modulus and natural frequencies for every form of carbon, which can be useful for researchers.<br />We found that an increase in the diameter of the carbon nanotube would accompany with a<br />drop in its strength and Young's modulus. Moreover, our results show that the capped carbon<br />nanotube has a higher strength compared to that of the non-capped nanotube, which might be<br />due to the end bonds of the carbon nanotube. Finally, we identified extraordinary properties of<br />Buckyball including its strength, which is three times more than that of the carbon nanotube<br />with the same diameter