Electronic and magnetic properties of CrGen (15 ⩽ n ⩽ 29) clusters: A DFT study

- Cr atom enhances the stabilities of Gen clusters.
- Cr atom enhances the metallic character and the chemical activity of Gen clusters.
- CrGen clusters will liberate more energy when they capture one electron.
- CrGen clusters with size 16 to 21 atoms are less reactive than the others.
- The magnetic moment depend on the structure of the clusters.

We report ab initio calculations of electronic and magnetic properties of medium-sized CrGen (15 ⩽ n ⩽ 29) clusters using density functional theory. The encapsulation of Cr atoms within Gen clusters leads to stable Cr encapsulated Gen clusters. The binding energies generally increase while the differences between the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO gaps) generally decrease with the increasing of cluster size. The clusters of CrGen at size 16, 17, 19, 22, 24 and 29 exhibit high stabilities when compared to their neighbors. This has been discussed in terms of their structures, energies and the effect of the position of doping atom. Doping of Gen clusters with one Cr atom leads to CrGen clusters with magnetic moment depending on the structure of the clusters and the position of Cr atom in the clusters. Moreover, vertical ionization potential, vertical electronic affinity, and chemical hardness are also analyzed.