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

被引：7
作者：
Larionov, K., V [1 ,2 ]
Seifert, G. [3 ]
Sorokin, P. B. [1 ,2 ]
机构：
[1] Natl Univ Sci & Technol MISiS, 4 Leninskiy Prospekt, Moscow 119049, Russia
[2] Moscow Inst Phys & Technol, Inst Lane 9, Dolgoprudnyi, Moscow Region, Russia
[3] Tech Univ Dresden, Bergstr 66b, Dresden, Germany
来源：
NANOSCALE | 2020年 / 12卷 / 25期
基金：
俄罗斯科学基金会;
关键词：
INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; OXYGEN REDUCTION; CR CARBIDE; CARBON; GRAPHENE; SEMICONDUCTOR; MONOLAYERS; NI; CO;
D O I：
10.1039/d0nr02436h
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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.
引用
收藏
页码：13407 / 13413
页数：7
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