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Structural stability of carbon nanocapsules: Molecular-dynamics simulations

Malcıoğlu, Osman Barış
Tanriverdi, V
Yilmaz, A
Erkoc, S
Structural stability of empty and endohedrally doped carbon nanocapsules have 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 empty carbon nanocapsules are relatively more stable with respect to endohedrally doped ones against heat treatment.