Carbon, volume 184, pages 714-720

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

Publication typeJournal Article
Publication date2021-10-01
Journal: Carbon
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor10.9
ISSN00086223
General Chemistry
General Materials Science
Abstract
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.

Citations by journals

1
Journal of Applied Physics
Journal of Applied Physics, 1, 33.33%
Journal of Applied Physics
1 publication, 33.33%
Materials Horizons
Materials Horizons, 1, 33.33%
Materials Horizons
1 publication, 33.33%
High Temperature
High Temperature, 1, 33.33%
High Temperature
1 publication, 33.33%
1

Citations by publishers

1
American Institute of Physics (AIP)
American Institute of Physics (AIP), 1, 33.33%
American Institute of Physics (AIP)
1 publication, 33.33%
Royal Society of Chemistry (RSC)
Royal Society of Chemistry (RSC), 1, 33.33%
Royal Society of Chemistry (RSC)
1 publication, 33.33%
Pleiades Publishing
Pleiades Publishing, 1, 33.33%
Pleiades Publishing
1 publication, 33.33%
1
  • We do not take into account publications that without a DOI.
  • Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
  • Statistics recalculated weekly.
Metrics
Share
Cite this
GOST |
Cite this
GOST Copy
Popov Z., Sukhanova E. V., Kvashnin D. Metallocene inspired 2D metal intercalated carbon allotropes: Stability and properties via DFT calculations // Carbon. 2021. Vol. 184. pp. 714-720.
GOST all authors (up to 50) Copy
Popov Z., Sukhanova E. V., Kvashnin D. Metallocene inspired 2D metal intercalated carbon allotropes: Stability and properties via DFT calculations // Carbon. 2021. Vol. 184. pp. 714-720.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.1016/j.carbon.2021.08.074
UR - https://doi.org/10.1016%2Fj.carbon.2021.08.074
TI - Metallocene inspired 2D metal intercalated carbon allotropes: Stability and properties via DFT calculations
T2 - Carbon
AU - Popov, Zakhar
AU - Sukhanova, E V
AU - Kvashnin, Dmitry
PY - 2021
DA - 2021/10/01 00:00:00
PB - Elsevier
SP - 714-720
VL - 184
SN - 0008-6223
ER -
BibTex
Cite this
BibTex Copy
@article{2021_Popov
author = {Zakhar Popov and E V Sukhanova and Dmitry Kvashnin},
title = {Metallocene inspired 2D metal intercalated carbon allotropes: Stability and properties via DFT calculations},
journal = {Carbon},
year = {2021},
volume = {184},
publisher = {Elsevier},
month = {oct},
url = {https://doi.org/10.1016%2Fj.carbon.2021.08.074},
pages = {714--720},
doi = {10.1016/j.carbon.2021.08.074}
}
Found error?