Theoretical Study of Iron Heterogeneous Growth on the Surface of C<sub>60</sub> Molecule

Abstract

Direct molecule dynamics (MD) simulations have also been performed to study heterogeneous nucleation and growth of iron on C60 molecule. The grown mechanism of this crystallization process was explored. The results indicate that 92 iron atoms attach to C60 molecule surface can form new covalent bond, forming a closed regular icosahedron. More atoms grow in layer to form bigger regular closed clathrate base on the structure of former one. As increase of atoms number, there will appear some crystal faces.