Abstract
By using first-principle calculations, adsorption, diffusion, penetration and nucleation of Dy on defective buffer layer graphene supported by SiC(0001) substrate have been systemically investigated. It was found that substrate effect plays an important role in description of interaction between Dy and graphene. The penetration barrier was smaller for Dy on Gra/SiC(0001) than that for Dy on free-standing graphene. The defect-mediated mechanism of Dy intercalation was reasonable at higher temperature, where defects act as entry portals to the adatom galleries. The calculated results were important for reverse-engineering of supported graphene and controlling metal nanostructures formation on graphene or graphite.
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