Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMgn (n = 2–12) Nanoclusters: DFT Study

Abstract

Using CALYPSO crystal search software, the structural growth mechanism, relative stability, charge transfer, chemical bonding and optical properties of AuMgn (n = 2–12) nanoclusters were extensively investigated based on DFT. The shape development uncovers two interesting properties of AuMgn nanoclusters contrasted with other doped Mg-based clusters, in particular, the planar design of AuMg3 and the highly symmetrical cage-like of AuMg9. The relative stability study shows that AuMg10 has the robust local stability, followed by AuMg9. In all nanoclusters, the charge is transferred from the Mg atoms to the Au atoms. Chemical bonding properties were confirmed by ELF analysis that Mg-Mg formed covalent bonds in nanoclusters larger than AuMg3. Static polarizability and hyperpolarizability calculations strongly suggest that AuMg9 nanocluster possesses interesting nonlinear optical properties. Boltzmann distribution weighted average IR and Raman spectroscopy studies at room temperature verify that these nanoclusters are identifiable by spectroscopic experiments. Finally, the average bond distance and average nearest neighbor distance were fully investigated.

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

“…The study of magnesium-based clusters has already yielded some interesting results. For example, Xi et al [11] and Li et al [12] studied Sr-and Sr 2doped Mg n (n = 2-12) atoms based on DFT and found that SrMg 9 and Sr 2 Mg 8 have a tower-like structure and higher stability than others. Zhu et al found that AuMg 9 cluster with a kind of double vertex tent structure shows the strongest stability in all AuMg n (n = 2-12) clusters [13].…”