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
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 intercalating nanostructures (n=1-6) predicted from first-principles calculations |
Authors: | Le, Hung M. Ng, Wilson K. H. Hirao, Hajime |
Keywords: | TRANSITION-METAL-COMPLEXES;TOTAL-ENERGY CALCULATIONS;WAVE BASIS-SET |
Issue Date: | 2015 |
Publisher: | ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS |
Citation: | ISIKNOWLEDGE |
Description: | CHEMICAL PHYSICS LETTERS Volume: 618 Pages: 127-131 Published: JAN 2 2015 ; TNS05788 |
URI: | http://www.sciencedirect.com/science/article/pii/S0009261414009105 http://repository.vnu.edu.vn/handle/VNU_123/32535 |
ISSN: | 0009-2614 |
Appears in Collections: | Bài báo của ĐHQGHN trong Web of Science |
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