Bimetallic clusters have attracted much attention because of the structural and property changes that occur: cluster size and doping. Here, we performed a structural search of the global minimum for bimetallic BeMgn0/− (n = 10–20) clusters by utilizing efficient CALYPSO structural searching program with subsequent DFT calculations. A large number of low energetic isomers converge and the most stable structures are confirmed by comparing the total energies for different cluster sizes. Satisfactory agreement between theoretical and experimental PES spectra demonstrates the validity of our predicted global minimum structures. It is found that the most stable structures of BeMgn0/− clusters are filled cage-like frameworks at n = 10–20. The localized position of Be atoms changes from completely encapsulated sites to surface sites, after which the position reverts to the caged Mg motif. In all BeMgn0/− clusters, the charge transfers from the Mgn motif to Be atoms. Increasing occupations of p orbitals manifest their increasing metallic behaviors. A stability analysis revealed that the D4d symmetric BeMg16 caged structure with one centred Be atom has robust stability, which can be because BeMg16 possesses a closed electronic shell of 1S21P61D101F42S21F10 filled with 34 valence electrons and strong Be-Mg bonds due to s-p hybridization. This finding is supported by multi-centre bonds and Mayer bond order analyses.

Structural and electronic properties of medium-sized beryllium doped magnesium BeMgn clusters and their anions

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

A density functional investigation on the structures, electronic, spectral and fluxional properties of VB20- cluster

BeMg9: A tower-like type doped magnesium clusters with high stability

Growth mechanism, electronic properties and spectra of aluminum clusters.

Bimetallic clusters have aroused increased attention because of the ability to tune their own properties by changing size, shape, and doping. In present work, a structural search of the global minimum for divalent bimetal Be2Mgn (n = 1–20) clusters are performed by utilizing CALYPSO structural searching method with subsequent DFT optimization. We investigate the evolution of geometries, electronic properties, and nature of bonding from small to medium-sized clusters. It is found that the structural transition from hollow 3D structures to filled cage-like frameworks emerges at n = 10 for Be2Mgn clusters, which is obviously earlier than that of Mgn clusters. The Be atoms prefer the surface sites in small cluster size, then one Be atom tend to embed itself inside the magnesium motif. At the number of Mg larger than eighteen, two Be atoms have been completely encapsulated by caged magnesium frameworks. In all Be2Mgn clusters, the partial charge transfer from Mg to Be takes place. An increase in the occupations of the Be-2p and Mg-3p orbitals reveals the increasing metallic behavior of Be2Mgn clusters. The analysis of stability shows that the cluster stability can be enhanced by Be atoms doping and the Be2Mg8 cluster possesses robust stability across the cluster size range of n = 1–20. There is s-p hybridization between the Be and Mg atoms leading to stronger Be-Mg bonds in Be2Mg8 cluster. This finding is supported by the multi-center bonds and Mayer bond order analysis.

Probing the structural evolution and electronic properties of divalent metal Be 2 Mg n clusters from small to medium-size

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Probing the structural evolution and electronic properties of divalent metal Be 2 Mg n clusters from small to medium-size