2D 3d过渡金属一碳化物形成规律的研究
Insights into regularity of 2D 3d transition metal monocarbides formation
摘要：
最近，一些理论预测了二维平面FeC，CoC，NiC和CuC，而它们的体相仍然未知。在这里，我们提出了推广的2D家庭的3D过渡金属一碳化物（TMC）通过搜索其稳定的配置DFT方法和进化算法。发现在TMC行（TM = Sc-Cu）中，三维岩盐相的形成趋势与二维相的出现单调互换，即平面正交TMC，其特征在于金属六边形内的碳二聚体。其中，可能形成正交CoC和FeC一碳化物，而不是任何其他2D金属碳化物相或金属/石墨烯界面。
英文摘要：
Recently several theoretical predictions were made about 2D planar FeC, CoC, NiC, and CuC while their bulk phases still remain unknown. Here, we present generalization of 2D family of 3d transition metal monocarbides (TMC) by searching their stable configurations with DFT methods and evolutionary algorithm. It is found that in the TMC row (TM = Sc-Cu) a tendency of 3D rocksalt phase formation is monotonously interchanging by 2D phase appearance, namely planar orthorhombic TMC characterized by carbon dimers inside metal hexagons. Among them, orthorhombic CoC and FeC monocarbides would be likely formed rather than any other 2D metal carbide phase or metal/graphene interface.
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