Theoretical Study of Iron Heterogeneous Growth on the Surface of C₆₀ 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.

• Periodical: Advanced Materials Research (Volume 1081)
• Pages: 115-118
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1081.115
• Online since: December 2014
• Authors: Qi Cheng Liu*, Yun Fang Li
• Keywords: C60 Molecule, Heterogeneous Nucleation, Molecular Dynamics Simulation, Pair Distribution Function

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