화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.99, No.43, 15721-15724, 1995
Temperature-Dependent Fusion of Colliding C-60 Fullerenes from Molecular-Dynamics Simulations
Although both experimental and modeling studies have found that C-60 is highly resistant to reactions during hypervelocity surface impacts, recent experiments have shown that at sufficient collision energies C-60 fullerenes can fuse. Stimulated by these results, we have performed extensive molecular dynamics simulations of C-60 collisions using a reactive empirical bond-order (REBO) potential. In this letter we investigate the behavior of colliding C-60 molecules over the temperature range 0-4000 K and collision energies of 10-140 eV. We find that at sufficient collision energies and/or temperatures these molecules can fuse, consistent with experimental evidence. Moreover, we fmd that increasing the initial C-60 temperature from 0 to 4000 K can dramatically decrease the collision energy necessary for observing C-60 fullerene fusion from 90 to near 0 eV.