研究M C与Mn+1ACn(M =Sc, Ti, V, Cr, Mn; A=Al, Si, P, S; n=1,2,3)结构的稳定性与电子特征有利于探究三元层状结构Mn+1ACn稳定性的内在原因和设计新型Mn+1ACn结构.第一性原理计算研究表明, M-3d与C-2p轨道间的电子转移对M C与Mn+1ACn 的形成焓有较大影响.供电子能力较强的前过渡金属可以形成稳定的MC结构.计算结果显示, MC结构是缺电子体系,其趋向于与具有一定供电子能力的M A结构结合形成Mn+1ACn.与M2PC和M2SC相比, M2AlC和M2SiC可以更为容易地被分离成二维M2 C结构.
Investigation of the stability and electronic properties of a series of M C compounds and classic M AX phases, Mn+1ACn(M = Sc, Ti, V, Cr, and Mn; A = Al, Si, P, and S; n = 1, 2, and 3), contributes to finding the intrinsic mechanism of the stability of Mn+1ACn and to the design of new Mn+1ACn phases. First-principles calculations show that the formation enthalpy of both MC and Mn+1ACn is directly correlated with the charge transfer from M-3d to C-2s and 2p orbitals. Correspondingly, the early transition metals with high electron donation ability are able to form stable M C phases. Among the various M C phases, M C is found to be electron-deficient, which is thus favorable to react with electron-abundant MA to form Mn+1ACn. Therefore, M2AlC and M2SiC can be more readily separated into two-dimensional M2C structures, compared to M2PC and M2SC.