Systematic Investigation of the Structure, Stability, and Spin Magnetic Moment of CrM _n Clusters (M = Cu, Ag, Au, and n = 2-20) by DFT Calculations.

ABSTRACT: Binary clusters of transition-metal and noble-metal elements have been gathering momentum for not only advanced fundamental understanding but also potential as elementary blocks of novel nanostructured materials. In this regard, the geometries, electronic structures, stability, and magnetic properties of Cr-doped Cu _n , Ag _n , and Au _n clusters (n = 2-20) have been systematically studied by means of density functional theory calculations. It is found that the structural evolutions of CrCu _n and CrAg _n clusters are identical. The icosahedral CrCu₁₂ and CrAg₁₂ are crucial sizes for doped copper and silver species. Small CrAu _n clusters prefer the planar geo

SUBMITTER: Mai NT 

PROVIDER: S-EPMC8358970 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature