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Structures and magnetic properties of Fe clusters on graphene

TitleStructures and magnetic properties of Fe clusters on graphene
Publication TypeJournal Article
Year of Publication2014
AuthorsLiu, XJ, Wang, CZ, Lin, HQ, Hupalo, M, Thiel, PA, Ho, KM, Tringides, MC
JournalPhysical Review B
Date Published10
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000345630800005
Keywordsaugmented-wave method, dft, metals

Adsorption of Fe atom and Fe-n (n = 2-7) clusters on graphene was studied by first-principles calculation and chemical bonding analysis. Various adsorption configurations, i.e., Fe clusters placed at different lateral positions and with different orientations with respect to the graphene lattice, have been optimized to locate the ground-state geometry of the Fe clusters on graphene. The calculation shows that Fe on graphene prefers a three-dimensional growth mode with a critical size of two atoms. The calculation also shows that Fe-n clusters on graphene exhibit ferromagnetic order and large magnetic moment. However, due to charge redistribution caused by the interaction with graphene, some Fe-n clusters on graphene have smaller magnetic moments compared to the corresponding free-standing clusters. Adsorption of Fe-n clusters also induces magnetic moments in graphene, and the induced magnetic moment on each carbon atom in graphene is correlated with the distortion of the graphene lattice.

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Surface Structures