Theoretical investigation of the structural stability and electronic properties of Cu13-xMx and Cu55-xMx (M = Ni, In, Sn, Sb, x = 1–12) nanoparticles: a DFT approach

We performed theoretical exploration of the stability of the Cu-based bimetallic Cu_13-xM_x and Cu_55-xM_x (x = 1–12 and M = In, Sn, Sb, Ni) nanoalloys. We focused on their geometrical structure, stability, and electronic properties. In the present study, we are interested in exploring the best suitable candidates that might be used for future catalytic studies. Indium atoms, preferentially, assemble on the edge site of the CuIn nanoparticle, while the Ni atoms prefer to be inside the CuNi nanoparticles. In addition, a core containing Ni atoms is found to be energetically more stable. Sn and Sb atoms refrain from being positioned inside the nanoparticles; they rather prefer to be located at their corners. Bader charge analysis showed that the outer layer atoms of all nanoparticles carry negative charges. This indicates that the charge accumulates on the surface. The density of states analysis showed that the doping by the Ni atoms has a significant impact on the electronic structure of the pure Cu₅₅ cluster, due to the overlap of the Cu and Ni atoms 3d orbitals, while the alloying by the In, Sn, and Sb atoms brought no considerable vestige on the electronic structure of this substrate.