D6h C36 molecular dynamics simulations

The thermodynamic properties, the stability and the endohedral complex formation of the C-36 molecule are studied by means of molecular dynamics simulations. At temperature similar to 3000 K, the C-36 is undergoing the transition from solid-like phase to liquid-like phase. The C-36 can rebound without dissociation in the case of the collision of C36 With a graphite (0001) surface. The endohedral cavity of the C-36 chemistry is large enough to contain an atom or small molecule similar to the C-60 cage. Changes in the endohedral insertion mechanism with projectile size are discussed. (C) 1999 Elsevier Science B.V. All rights reserved.