Structural evolution and electronic properties of the La-doped germanium clusters

Abstract

The geometric structure, relative stability, and electronic properties of LaGe n − (n = 3–14) are systematically studied by density functional theory, and the results are compared with the experimental literature data. It is found that the structures of 10A-I, 11A-I, and 14A-I are clearly two-parted and have the potential to design molecular chains. Combined with the average binding energy and second-order differential energy analysis, it is speculated that LaGe 9 − is a magic number cluster. The density of states and natural population analysis indicate that electrons consistently transfer from the La atom to Ge atoms. Doped La atom increases the interaction with Ge atoms and improve the stability of pure germanium clusters. Interestingly, LaGe 9 − has a high transfer charge number, and its high stability can be further explained by the spherical jellium model. The investigation into LaGe 9 − magic number clusters offer valuable insights for the exploration of novel materials with superior stability and performance.