Stability, Electronic and Magnetic Properties of Mn-Doped Copper Clusters: A Meta-GGA Functional Investigation

Abstract

DFT calculations were performed to investigate the stability, reactivity, electronic and magnetic properties of the CunMn (n = 2–12) clusters. The obtained results show that the Cu6Mn and Cu9Mn clusters are found more stable than the neighboring clusters. The calculated HOMO–LUMO energy gaps vary from 0.471 to 2.444 eV, suggesting a semiconductor-like feature of these binary clusters. The condensed Fukui function (f k + ) for nucleophile attack has been calculated for each atom in CunMn clusters, and the results exhibit that the reactivity was mainly localized at the Mn atom. Accordingly, the CunMn clusters are more favourable to react with a nucleophilic reagent. On the basis of the ELF analysis, a low local localization function has been obtained between the atoms in clusters, indicating an ionic character of the chemical bonds in the CunMn clusters. The analysis of the magnetic properties indicates that the Cu atoms in CunMn clusters show an antiferromagnetic alignment with respect to the Mn atom’s magnetic moment, and the magnetic moment of these clusters mostly originates from Mn atom. Moreover, NPA analysis show that the 3d electrons of Mn atom play a substantial role in the magnetic properties for CunMn clusters, and the contribution of the 4s electrons is little.