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

Abstract

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

“…The magic numbers N = 4, 10, and 20 present in these clusters can be perfectly explained by using the spherical Jellium model. [21] Numerous binary clusters are accordingly found to have excellent properties by doping Mg clusters with foreign atoms, [22][23][24][25][26][27] such as magnetic superatoms T MMg 8 (T M = Fe, Co, Ni, and Tc), [28,29] efficient catalysts T MMg 55 (T M = Ti and Nb), [30] high stability cage BeMg 16 cluster, [31] and so on. To some extent, these experimental and theoretical results are significant for the enrichment of magnesium-based clusters.…”

Theoretical study of Ga-doped magnesium mineral based on the atomic cluster level: Gas-phase GaMgn- (n = 2–12) DFT investigation

“…are proved to have higher strength than ordinary magnesium-based alloys [6]. Microscopically, the nature of the electrons and structure of magnesium crystals with hcp structure can be studied by calculations based on the quantum chemical level, such as the rst principle [7,8] and density functional theory (DFT) [9]. These studies on magnesium and magnesium-based crystals are based on the fundamental principle that the structure of a system determines all physical and chemical properties.…”

Two-dimensional Sb cluster superlattice on Si substrate fabricated by a two-step method

“…In addition, as the electronic and magnetic properties of the nanocluster are closely related to their structures, the study of the nanocluster's atomic structure in the superlattice is also crucial. [21,22] However, the experimental research on the cluster superlattice, especially combined research of the growth method and their atomic structures are still lacking.…”