Metallocene inspired 2D metal intercalated carbon allotropes: Stability and properties via DFT calculations

Here we propose new structures which can be represented as metallocene molecules organized into a 2D hybrid structure with two carbon layers and metal atoms sandwiched between them. We called them 2D metallocene-like structures or metal-intercalated bilayer graphene allotropes inspired by MCp2 struc...

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Bibliographic Details
Published in:Carbon (New York) 2021-10, Vol.184, p.714-720
Main Authors: Popov, Zakhar I., Sukhanova, Ekaterina V., Kvashnin, Dmitry G.
Format: Article
Language:English
Subjects:
Allotropy
Bilayers
Carbon
Carbon allotropes
Cobalt
Cobaltocene
DFT
Dynamic stability
Ferrocene
Graphene
Half-metal
Hybrid structures
Iron
Magnetic moments
Magnetic shielding
MCp2
Molecular structure
Nanotubes
Semiconductors
Spintronics
Structural stability
Studies
SW-Graphene
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Summary:Here we propose new structures which can be represented as metallocene molecules organized into a 2D hybrid structure with two carbon layers and metal atoms sandwiched between them. We called them 2D metallocene-like structures or metal-intercalated bilayer graphene allotropes inspired by MCp2 structure. The Co and Fe metal atoms as filler between the carbon layers were considered. In addition to intriguing geometry, proposed structures show dynamical stability, which was studied by state-of-the-art computational techniques. The nature of metal-carbon bonding was determined and analyzed. Half-metallic properties were observed in the case of cobalt-containing structures. Localization of magnetic moments on individual cobalt atoms opens broad prospects for application in spintronics devices due to the shielding of a magnetic metal atom by the carbon network. [Display omitted]
ISSN:0008-6223
1873-3891
DOI:10.1016/j.carbon.2021.08.074