Stability and reactivity of double icosahedron Ag₁₇M₂ (M=Ni, Cu, Zn) clusters

2025/03/07 by Peter Ludwig Rodríguez-Kessler, Rodríguez-Kessler, Peter Ludwig · 1 voice · 2 citations
Physics and Astronomy · #80A50 #82D80 #Atomic and Molecular Clusters (physics.atm-clus) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci #physics.atm-clus

paper · pdf · doi:10.48550/arxiv.2503.05585

Abstract

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.

Cited by

• Structural and Bonding Insights into B₈Cu₃^- Clusters: A DFT Study
• Inverse Sandwich Geometry and Stability of B₇Y₂ Clusters: A DFT Study

Discussions

• Peter Ludwig Rodr\'iguez-Kessler: Stability and reactivity of double icosahedron Ag$_{17}$M$_2$ (M=Ni, Cu, Zn) clusters https://arxiv.org/abs/2503.05585 https://arxiv.org/pdf/2503.05585 https://arxiv. [bsky, 0 points, 1 comments]

Related

• Size-Dependent Structural Motifs in Ag_nMo (n = 2-13) Clusters: From Planar to Icosahedral Architectures
• Density-functional study of the pure and palladium doped small copper and silver clusters
• Tight-binding molecular dynamic study of silver clusters
• Ab Initio Benchmarking on Unsupported and Coronene‐Supported Silver Atomic Clusters: Interplay Between Jahn–Teller Distortions and Fluxionality
• Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426