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


 Bimetallic clusters aroused tremendous interest because of the property changes that occur: structure, size, and composition. Herein, a structural search of the global minimum for anionic LiMg
 n
 
 – (n=2–11) clusters was performed using an efficient CALYPSO structural searching program with subsequent DFT calculations. A great variety of low energetic isomers converged, and the most stable ones were confirmed by comparing their total energy for each size. It is found that the iMg
 n
 
 – clusters are structurally consistent with corresponding Mg clusters anions except for LiMg5
 – and LiMg7
 –. In all the doped clusters, the Li atom prefers to occupy the convex position. Simulated PES, IR, and Raman spectra of iMg
 n
 
 – could be used as an essential evidence for identifying cluster structures experimentally in the future. Stability study revealed that a tower-like structure of LiMg9
 – has prominent stability and can be identified as a magic number cluster. The reason might be that there are both closed-shell 1S21P61D102S2 electronic configurations and stronger Li-Mg bonds caused by sp hybridization in the LiMg9
 – cluster.

Probing the effects of lithium doping on structures, properties, and stabilities of magnesium cluster anions

Growth mechanism, electronic properties and spectra of aluminum clusters.

Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size, shape, and doping. In this work, the combination of the CALYPSO code and density functional theory (DFT) optimization is employed to explore the structural properties of neutral and anionic Mg n + 1 and SrMg n (n = 2–12) clusters. The results exhibit that as the atomic number of Mg increases, Sr atoms are more likely to replace Mg atoms located in the skeleton convex cap. By analyzing the binding energy, second-order energy difference and the charge transfer, it can be found the SrMg9 cluster with tower framework presents outstanding stability in a studied size range. Further, bonding characteristic analysis reveals that the stability of SrMg9 can be improved due to the strong s–p interaction among the atomic orbitals of Sr and Mg atoms.

Probing the structural and electronic properties of divalent metal Mg n+1 and SrMg n (n=2-12) clusters and their anions

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

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