Stability and reactivity of double icosahedron Ag$_{17}$M$_2$ (M=Ni, Cu, Zn) clusters

Abstract

Herein, the structure and stability of double icosahedron Ag$_{17}$M$_2$ (M = Ni, Cu, Zn) clusters are investigated using density functional theory (DFT) computations. The results indicate that the clusters favor endohedral configurations in the doublet state, as confirmed with four different functionals: BP86, PBE0, B3PW91, and TPSSh. Additionally, the doped clusters exhibit higher ionization energies and electronegativities compared those of the bare Ag$_{19}$ cluster. After doping, the ELF function increases at the Ag sites, which reveals important implications for catalysis.