Electronic and magnetic properties of C60-Fen-graphene intercalatingnanostructures (n = 1-6) predicted from first-principles calculations

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)127-131
Journal / PublicationChemical Physics Letters
Volume618
Publication statusPublished - 2 Jan 2015
Externally publishedYes

Abstract

Graphene and C60 can establish coordination bonds with transition metal atoms/clusters. Using first-principles modeling methods, we explore the C60-Fen-graphene intercalating nanostructures (n = 1-6), which may have potential applications in, e.g., spintronics. Twelve optimized configurations are found to possess good energetic stability (with binding energies of 4.22-20.54 eV). Eleven structures have different magnitudes of magnetism (2.00-12.75 μB/cell), whereas one is non-magnetic. The magnetism is highly correlated with the bonding orientations between Fe atoms and C60. Seven nanostructures possess good half metallicity (with the spin polarization effects >0.8), while the non-magnetic structure is found to be insulating.