论文标题
洞悉2d 3D过渡金属单质质形成的规律性
Insights into regularity of 2D 3d transition metal monocarbides formation
论文作者
论文摘要
最近，关于2D平面FEC，COC，NIC和CUC进行了一些理论预测，而它们的整体相位仍然未知。在这里，我们通过使用DFT方法和进化算法搜索其稳定的配置，对3D过渡金属单核苷（TMC）的2D家族的概括。已经发现，在TMC行（TM = SC-CU）中，3D岩石相形成的趋势是通过2D相外观单调互换的，即平面原晶原形TMC，其特征在于金属六根内的碳二聚体。其中，可能会形成原骨COC和FEC单质质体，而不是任何其他2D金属碳化物相或金属/石墨烯界面。
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.
