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

Peter Ludwig Rodríguez-Kessler

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arXiv · 2503.05585

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

Peter Ludwig Rodríguez-Kessler

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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.

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Peter Ludwig Rodríguez-Kessler. 2025-03-07. Stability and reactivity of double icosahedron Ag$_{17}$M$_2$ (M=Ni, Cu, Zn) clusters. https://arxiv.org/abs/2503.05585

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