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

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 an...

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Published inNanoscale Vol. 12; no. 25; pp. 1347 - 13413
Main Authors Larionov, K. V, Seifert, G, Sorokin, P. B
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 02.07.2020
Subjects
Dimers
Evolutionary algorithms
Graphene
Hexagons
Transition metals
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Summary: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. Generalization of the formation of two-dimensional 3d transition metal monocarbides amid experimentally known bulk phases and recent theoretical predictions.
Bibliography:10.1039/d0nr02436h
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ObjectType-Article-1
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content type line 23
ISSN:2040-3364
2040-3372
DOI:10.1039/d0nr02436h