Journal of Theoretical Physics & Mathematics Research

Stability and Reactivity of Double Icosahedron Ag17M2 (M=Ni, Cu, Zn) Clusters

Abstract

P. L. Rodriguez-Kessler

Herein, the structure and stability of double icosahedron Ag17M2 (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 Ag19 cluster. After doping, the ELF function increases at the Ag sites, which reveals important implications for catalysis.

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