Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMg_n (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 AuMg_n (n = 2-12) nanoclusters were extensively investigated based on DFT. The shape development uncovers two interesting properties of AuMg_n 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 nanocluste

SUBMITTER: Zhu BC 

PROVIDER: S-EPMC9001918 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature