Geometric structures and electronic properties of Lithium doped magnesium clusters, LiMg_n (n = 2–11), were investigated by utilizing Crystal structure Analysis by Particle Swarm Optimization (CALYPSO) structural searching method with density functional theory (DFT) calculations. Theoretical calculations showed that the most stable isomers are three-dimensional structure from n ≥ 3, and appear a structural unit of the six-Mg triangular prism in their structures from n ≥ 8. Moreover, the Li atoms prefer to occupy the convex capped sites. Analyses of stabilities revealed that LiMg₉ with high C_4v symmetry possesses the highest stability and the doping of lithium atom makes the stabilities of magnesium clusters increase. Upon an analysis of charge transfer, charges transfer take place from Li to Mg atoms, and there exist strong sp hybridization between Li and Mg atoms with the increasing number of magnesium atoms. At last, further chemical bonding analysis indicated that there is a strong Li-Mg interaction in the LiMg₉ cluster.

 通过利用粒子群优化晶体结构分析 (CALYPSO) 结构搜索方法和密度泛函理论 (DFT) 计算，研究了锂掺杂镁团簇 LiMg _n ( n = 2-11) 的几何结构和电子特性。理论计算表明，最稳定的异构体从n  ≥ 3 开始是三维结构，从n  ≥ 8 开始在其结构中出现六镁三棱柱的结构单元。此外，锂原子更喜欢占据凸顶位点. 稳定性分析表明，具有高C _{4 v 的}LiMg ₉对称性具有最高的稳定性，锂原子的掺杂使镁团簇的稳定性增加。通过电荷转移分析，电荷从Li原子转移到Mg原子，随着镁原子数量的增加，Li和Mg原子之间存在强烈的sp杂化。最后，进一步的化学键分析表明，LiMg ₉团簇中存在强烈的 Li-Mg 相互作用。