DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMg ( = 2-12) Clusters.

Gas-phase NbMg ( = 2-12) clusters were fully searched by CALYPSO software, and then the low-energy isomers were further optimized and calculated under DFT. It is shown that the three lowest energy isomers of NbMg ( = 3-12) at each size are grown from two seed structures, i.e.