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

Тип документаJournal Article
Дата публикации2021-10-16
Название журналаCarbon
Квартиль по SCImagoQ1
Квартиль по Web of ScienceQ1
Импакт-фактор 202111.31
General Chemistry
General Materials Science
Краткое описание
Abstract 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.
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1. Popov Z.I., Sukhanova E.V., Kvashnin D.G. Metallocene inspired 2D metal intercalated carbon allotropes: Stability and properties via DFT calculations // Carbon. 2021. Т. 184. С. 714–720.


DO - 10.1016/j.carbon.2021.08.074

UR -

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

T2 - Carbon

AU - Popov, Zakhar I.

AU - Sukhanova, Ekaterina V.

AU - Kvashnin, Dmitry G.

PY - 2021

DA - 2021/10

PB - Elsevier BV

SP - 714-720

VL - 184

SN - 0008-6223

ER -

BibTex |


doi = {10.1016/j.carbon.2021.08.074},

url = {},

year = 2021,

month = {oct},

publisher = {Elsevier {BV}},

volume = {184},

pages = {714--720},

author = {Zakhar I. Popov and Ekaterina V. Sukhanova and Dmitry G. Kvashnin},

title = {Metallocene inspired 2D metal intercalated carbon allotropes: Stability and properties via {DFT} calculations},

journal = {Carbon}


Popov, Zakhar I., Ekaterina V. Sukhanova, and Dmitry G. Kvashnin. “Metallocene Inspired 2D Metal Intercalated Carbon Allotropes: Stability and Properties via DFT Calculations.” Carbon 184 (2021): 714–720. Crossref. Web.