We performed ab initio molecular dynamics (MD) simulations of ethylene molecules on the
nickel (111) surface to understand the initial stage of graphene growth
via a chemical vapor deposition process. Several hydrogen atoms are
dissociated from ethylene molecules during the MD simulations in three
different reaction mechanisms. It is seen that the ethylene molecules
are easily chemisorbed on the nickel surface. This chemisorption contributes
significantly to the dissociation reactions of ethylene molecules
on the nickel (111) surface. Furthermore, it is found from additional
MD simulations that carbon atoms diffuse more easily into the nickel
subsurface than carbon dimers.
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