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Structural and electronic properties of carbon nanoballs: C-20, C-60, and C-20@C-60

2001-11-01
Erkoç, Şakir
Turker, L
The structural stability of carbon nanoballs (fullerenes) C-20, C-60, and onion type C-20@C-60 has been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that C-20 is relatively resistive to heat treatment, however, the onion type structure is relatively less strong against heat treatment. The electronic structure of the systems considered has been also studied by performing density functional theory type calculations.