The stabilities and electronic structures of Al₆CM_n (M=Li, Na, K; n=2,4,6) are studied by evolutionary algorithm combined with ab initio methods. The strong attraction of the C⁴⁺ core to the valence electrons makes the 2S state considerably lower and the degenerated 2P⁶ being located in-between the split 1D¹⁰ states, so the 26 valence electrons form closed 1S²1P⁶2S²1D¹⁰2P⁶ shells. C-doping enhances considerably the stabilities of metal clusters. In Al₆CM_n clusters, the Al₆C^q- with nearly all the valence electrons form Zintl anions and the M⁺ cations are ionically bonded on the peripheries. As Li⁺ has smallest radius, Al₆CLi₄ possesses strongest thermal and chemical stabilities. The electronic structure of Al₆C^4- accords with the 8+18-electron rule and the Wade-Mingos rule, and can be regarded as a superatomic anion with specific stability. It can be used as building blocks to form Zintl phase structures by combining with metal counterparts.

通过进化算法结合从头算方法研究了Al ₆ CM _n（M = Li，Na，K; n = 2,4,6）的稳定性和电子结构。C ^4+核对价电子的强大吸引力使2S状态大大降低，并且退化的2P ⁶位于分裂的1D ¹⁰状态之间，因此26个价电子形成闭合的1S ² 1P ⁶ 2S ² 1D ¹⁰ 2P ⁶壳。C掺杂大大提高了金属团簇的稳定性。在Al ₆ CM _n团簇中，Al ₆ C ^q-几乎所有的价电子都形成Zintl阴离子，并且M ⁺阳离子通过离子键结合在外围。由于Li ^+的半径最小，因此Al ₆ CLi ₄具有最强的热稳定性和化学稳定性。Al ₆ C ^4-的电子结构符合8 + 18电子规则和Wade-Mingos规则，可以看作是具有特定稳定性的超原子阴离子。通过与金属配合物结合，可以用作构建Zintl相结构的基础。