Electronic and magnetic properties of C-60-Fe-n-graphene intercalating nanostructures (n=1-6) predicted from first-principles calculations
Le, Hung M. Ng, Wilson K. H. Hirao, Hajime Graphene and C-60 can establish coordination bonds with transition metal atoms/clusters. Using first-principles modeling methods, we explore the C(60)Fengraphene intercalating nanostructures (n = 16), which may have potential applications in, e.g., spintronics. Twelve optimized configurations are found to possess good energetic stability (with binding energies of 4.2220.54 eV). Eleven structures have different magnitudes of magnetism (2.0012.75 mu B/cell), whereas one is non-magnetic. The magnetism is highly correlated with the bonding orientations between Fe atoms and C-60. Seven nanostructures possess good half metallicity (with the spin polarization effects >0.8), while the non-magnetic structure is found to be insulating. (C) 2014 Elsevier B.V. All rights reserved. Chi tiết xin mời tham khảo tại http://repository.vnu.edu.vn/handle/VNU_123/32535 Title: Electronic and magnetic properties of C-60-Fe-n-graphene...