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The Migration Behaviors of Individual Fe Adatom on Fe Nanoparticle

The migration behaviors of Fe adatom on Fe nanoparticles have been explored by the nudged elastic band (NEB) method. We take nanoparticle consisting of 2465 atoms as an example to illustrate the energy barriers and the migration pathways of Fe adatom on Fe nanoparticle. For the adatom at the three typical kinds of locations, the hopping mechanism is more favorable with the lowest barriers and the exchange mechanism requires relatively higher energies. For the single adatom far away from the interface region, a single adatom on each nanoparticle facet follows a migration behavior similar to that on a bcc surface. In the interface region, there is a competition between the direct crossing mechanism and the indirect crossing mechanism. In addition, the locations have obvious influences on the migration behaviors of the adatom and the effects are to some extent restricted by the migration mechanism.