Stability and reactivity of double icosahedron Ag$_{17}$M$_2$ (M=Ni, Cu, Zn) clusters
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866909530228523008 |
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| author | Rodríguez-Kessler, Peter Ludwig |
| author_facet | Rodríguez-Kessler, Peter Ludwig |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2503_05585 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Stability and reactivity of double icosahedron Ag$_{17}$M$_2$ (M=Ni, Cu, Zn) clusters Rodríguez-Kessler, Peter Ludwig Atomic and Molecular Clusters Materials Science 80A50, 82D80 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. |
| title | Stability and reactivity of double icosahedron Ag$_{17}$M$_2$ (M=Ni, Cu, Zn) clusters |
| topic | Atomic and Molecular Clusters Materials Science 80A50, 82D80 |
| url | https://arxiv.org/abs/2503.05585 |