Exploring the structural evolution and electronic properties of medium-sized barium doped magnesium clusters

Abstract Projects about alkaline-earth metals doped magnesium are hot issues constantly in cluster science, while research in terms of Mid-Sized Ba atoms doped magnesium cluster was unreported. We adopted the CALYPSO method coupled with DFT calculation to simplify the process of structure searching at the range of BanMgm0/– (n=1,2; m=10-15) cluster. We found the doped Ba atoms tend to occupy convex capped sites in each structure. Meanwhile, the six-atom triangular prism as a major structure constructed the great mass of isomers. Based on the result of the relative stability survey, we selected BaMg13– and Ba2Mg13– to conduct further investigations, according to a different numbers of doped Ba atoms. Analysis of the bonding character manifests that the Mg-p orbital takes up the highest proportion for both BaMg13– and Ba2Mg13– cluster at HOMO, LUMO position as well as the existence of strong covalent bonds between Mg-Mg atoms and Ba-Mg atoms.