TENSILE PROPERTIES AND ELECTRONIC STRUCTURES OF C240 NANOTUBE AND 4C60 FULLERENE POLYMERS

Abstract

The classical MD (Molecular Dynamics) method was used to simulate the tension of three kinds of C 240 isomers, i.e., C 240 nanotube, chain-like 4C 60 fullerene polymer and peanut-like 4C 60 fullerene polymer. Then, the semi-empirical PM3 method was used to calculate their electronic structures under tension. Lastly, according to the calculated results, their differences in tensile mechanical properties, as well as the change of their FMO (Frontier Molecular Orbital) energy during tension, were discussed. It is shown that: (1) the load-support capability of the C 240 molecules has the order of C 240 nanotube > peanut-like 4C 60 polymer > linear 4C 60 polymer, but their deformation-support capability has the contrary order, (2) of the C 240 isomers, the C 240 nanotube has the best chemical stability, and the chain-like 4C 240 molecule has the worst one, and (3) the deformed C 240 isomers have narrower energy-gap between their LUMO and HOMO, and higher chemical activity.