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

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.