Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters.

[Display omitted] • The evolution of the structures for Sr 2 Mg n (n =1–12) clusters has be elucidated. • The corresponding ground state structures are determined. • Several stable structural units are found. • The properties of electrons and bonds of the most stable isomers are discussed. Alkali earth metal clusters have been the subject of intense interest due to the wide range of applications and unique characteristics of transition from nonmetallic to metallic bond. In this work, the structural evolution and electronic properties of neutral and anionic strontium-doped magnesium clusters have been studied by structural search code of CALYPSO and subsequent calculation of DFT at B3PW91 level. The results reveled that most of the Sr 2 Mg n 0/– clusters are viewed as the substituted structures of corresponding pure magnesium clusters, in which the Sr atoms prefer to occupy the convex capped sites. Analysis of the natural population show that the Sr atoms always play the role of electron donor in the charge transfer process except for Sr 2 Mg 1-3 –. In the range of studied size, the neutral Sr 2 Mg 8 cluster with a tower-like structure and outstanding stability is uncovered. The molecular orbital and chemical bonding analysis indicate that the stronger Sr-Mg interaction lead to s-p hybridization between Sr and Mg atoms can stabilize the Sr 2 Mg 8 cluster. [ABSTRACT FROM AUTHOR]