volume 12 issue 25 pages 13407-13413

Insights into the regularity of the formation of 2D 3d transition metal monocarbides

Konstantin V. Larionov 1, 2, 3, 4, 5, 6, 7
Gotthard Seifert 8
G. Seifert 9, 10, 11
Pavel B. Sorokin 1, 2, 3, 4, 5, 6, 7
Publication typeJournal Article
Publication date2020-05-21
scimago Q1
wos Q1
SJR1.245
CiteScore9.9
Impact factor5.1
ISSN20403364, 20403372
PubMed ID:  32614013
General Materials Science
Abstract
Recently, several theoretical predictions have been made about 2D planar FeC, CoC, NiC, and CuC, while their bulk phases still remain unknown. Here, we present a generalization of the 2D family of 3d transition metal monocarbides (TMC) by searching for their stable configurations with DFT methods and an evolutionary algorithm. It is found that in the TMC row (TM = Sc-Cu) the tendency of 3D rocksalt phase formation is monotonously interchanged with 2D phase appearance, namely, planar orthorhombic TMC characterized by carbon dimers inside metal hexagons. Among them, orthorhombic CoC and FeC monocarbides would likely be formed rather than any other 2D metal carbide phase or metal/graphene interface.
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Larionov K. V. et al. Insights into the regularity of the formation of 2D 3d transition metal monocarbides // Nanoscale. 2020. Vol. 12. No. 25. pp. 13407-13413.
GOST all authors (up to 50) Copy
Larionov K. V., Seifert G., Seifert G., Sorokin P. B. Insights into the regularity of the formation of 2D 3d transition metal monocarbides // Nanoscale. 2020. Vol. 12. No. 25. pp. 13407-13413.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1039/d0nr02436h
UR - https://xlink.rsc.org/?DOI=D0NR02436H
TI - Insights into the regularity of the formation of 2D 3d transition metal monocarbides
T2 - Nanoscale
AU - Larionov, Konstantin V.
AU - Seifert, Gotthard
AU - Seifert, G.
AU - Sorokin, Pavel B.
PY - 2020
DA - 2020/05/21
PB - Royal Society of Chemistry (RSC)
SP - 13407-13413
IS - 25
VL - 12
PMID - 32614013
SN - 2040-3364
SN - 2040-3372
ER -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@article{2020_Larionov,
author = {Konstantin V. Larionov and Gotthard Seifert and G. Seifert and Pavel B. Sorokin},
title = {Insights into the regularity of the formation of 2D 3d transition metal monocarbides},
journal = {Nanoscale},
year = {2020},
volume = {12},
publisher = {Royal Society of Chemistry (RSC)},
month = {may},
url = {https://xlink.rsc.org/?DOI=D0NR02436H},
number = {25},
pages = {13407--13413},
doi = {10.1039/d0nr02436h}
}
MLA
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MLA Copy
Larionov, Konstantin V., et al. “Insights into the regularity of the formation of 2D 3d transition metal monocarbides.” Nanoscale, vol. 12, no. 25, May. 2020, pp. 13407-13413. https://xlink.rsc.org/?DOI=D0NR02436H.