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

• The evolution of the structures for Ba n Mg m 0/– (n = 1,2; m = 10–15) clusters has be elucidated. • The corresponding ground state structures are determined. • Two local stable ground state structures are found. • The properties of electrons and bonds of the most stable isomers are discussed. 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 Ba n Mg m 0/– (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 BaMg 13 – and Ba 2 Mg 13 – 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 BaMg 13 – and Ba 2 Mg 13 – cluster at HOMO, LUMO position as well as the existence of strong covalent bonds between Mg-Mg atoms and Ba-Mg atoms. [Display omitted] [ABSTRACT FROM AUTHOR]