Probing the structural evolution and charge properties of boron clusters doped with two alkaline earth metal atoms Be, Mg, Ca, and Sr

•We conducted a comprehensive search for the global minimum structures of the M2B160/- (M=Be, Mg, Ca, Sr) clusters.•The PES of the M2B160/- (M=Be, Mg, Ca, Sr) clusters have been simulated.•It is discussed infrared absorption and Raman scattering spectra of M2B160/- (M=Be, Mg, Ca, Sr) .•The binding characteristics of cluster M2B160/- (M=Be, Mg, Ca, Sr) are analyzed. In this work, the structure and physicochemical properties of M2B160/- (M=Be, Mg, Ca, Sr) clusters were explored using the CALYPSO combined with DFT method. The study reveals that atomic doping leads to significant changes in the structure of B16, with the ground-state structure of Sr2B16 exhibiting higher symmetry C4V. The addition of extra electrons notably affects the stability of these clusters, and molecular orbital studies on the cluster system indicate that s and p orbitals dominate. Through localized orbital studies on Sr2B16 clusters, the presence of hybridization between s and p orbitals enhancing the stability of the cluster was confirmed.