Abstract
The compressive mechanical properties of Cn (n = 20, 60, 80, 180) and endohedral M@C60 (M = Na, Al, Fe) fullerene molecules are investigated using a quantum molecular dynamics (QMD) technique. Energy–strain curves, force–strain curves, endurance load, failure strain corresponding to the endurance load, and compressive stiffness of the fullerene molecules are obtained. The compressive mechanical properties of C20, C60, C80, C180 and M@C60 (M = Na, Al, Fe) are discussed. The results show that the larger the magic number n of an empty fullerene, the higher its endurance load and compressive stiffness, but the lower its failure strain, and comparing to the empty C60 fullerene, all the M@C60 molecules have greater endurance capability and failure strain.
Acknowledgement
This work is supported by the Innovation Foundation of NUAA (Y0507–013).