Formation of endohedral Ni@C60 and exohedral Ni-C60 metallofullerene complexes by simulated ion implantation

The interaction of thermal and hyperthermal Ni ions with gas-phase C(60) fullerene was investigated at two temperatures with classical molecular dynamics simulations using a recently developed interatomic many-body potential. The interaction between Ni and C(60) is characterized in terms of the Ni-C(60) binding sites, complex formation, and the collision and temperature induced deformation of the C(60) cage structure. The simulations show how ion implantation theoretically allows the synthesis of both endohedral Ni@C(60) and exohedral Ni-C(60) metallofullerene complexes. (C) 2008 Elsevier Ltd. All rights reserved.