Abstract :
Molecular dynamics simulations were performed
for compressed C60, C180 and C60@C180 fullerene
molecules, and the semi-empirical PM3 calculations were
carried out to obtain the electronic structure of the compressed
fullerenes. According to the obtained results, the
differences of mechanical properties between these compressed
fullerenes, as well as the changes of their FMO
(Frontier molecular orbital) energy-levels during compression,
were discussed. It is shown that (1) the C60
molecule has much higher load-support and energyabsorbing
capability than the C180 and C60@C180 molecules,
and the C60@C180 is only slightly superior to the
C180, (2) of the three molecules, the C60 molecule has the
best chemical-stability, and the C60@C180 molecule has the
worst one, (3) with the increase of compressive strain, both
the C60 and C60@C180 molecules become more chemically
active, and (4) when the compressed C180 molecule caves
in at the loading position(s), its chemical-stability decreases
abruptly
