Structural and electronic properties of neutral and anionic magnesium clusters doped with two barium atoms

Quantum Chemistry Study on the Structures and Electronic Properties of Bimetallic Ca2-Doped Magnesium Ca2Mgn (n = 1–15) Clusters

“…First, the lowest energy structures of the Mg n clusters agree with previous research by Zhang and Li et al [ 35 , 37 ], which indicates that the present functional and basis sets are reliable. Moreover, the Ca 2 Mg n ( n = 1–8) clusters possess similar geometric structures compared with the Mg n +2 clusters.…”

“…Up to now, based on the different quantum chemistry calculations, studies on metal-doped (Be, Al, Ge, Sn, 3 d and 4 d TM atoms) and nonmetal-doped (B, C, N, O, F and Si) magnesium clusters have harvested many great achievements [ 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 ]. More importantly, based on the CALYPSO structural searching method and DFT, the structures and electronic properties of Be-, Be 2 -, Sr 2 - and Ba 2 -atom-doped differently sized magnesium clusters have been systemically discussed by Zeng’s, Zhao’s and our groups [ 33 , 34 , 35 , 36 , 37 ]. For example, Zeng and co-workers found that BeMg 9 0 , BeMg 9 +1 and BeMg 8 −1 clusters possess relative highly stability out of the studied systems [ 33 ].…”

“…The research concluded that the position of Be atom changes from completely encapsulated sites to surface sites after reverting to the caged magnesium motif. Subsequently, the structures and electronic properties have been investigated for two Be-, Sr- and Ba-atom-doped small-sized magnesium clusters by our group [ 35 , 36 , 37 ]. For Be 2 Mg n ( n = 1–20) clusters, from n = 10, the structures transfer from 3 D to filled cage-like frameworks [ 35 ].…”

“…Moreover, the stronger sp hybridization leads to stronger Sr-Mg bonds, which is supported by the analysis of the multi-center bonds. Subsequently, our groups systemically reported the structures and electronic properties of two-barium-atom-doped magnesium in both neutral and anionic species [ 37 ]. A pagoda-like Ba 2 Mg 8 was determined by analyzing the relative stability.…”