Issue 6, 2024

Revisiting ultrasmall phosphine-stabilized rhodium-doped gold clusters AunRh (n = 5, 6, 7, 8): geometric, electronic, and vibrational properties

Abstract

Incorporation of other transition metals in Au nanoclusters has been thriving recently due to its effect on their electronic and photophysical properties. Here, the ultrasmall phosphine-stabilized Rh-doped gold clusters AunRh (n = 5, 6, 7, 8), with metal core structures represented as fragments of a rhodium-centered icosahedron, are considered. The geometric and electronic properties of these nanoclusters are revisited and analyzed using density functional theory (DFT). Moreover, infrared spectra are simulated to identify the effects of Rh doping on the clusters through vibrational properties. Peaks are assigned to breathing-like normal modes for all AuRh clusters except for Au8Rh, likely due to the presence of bound Cl ligands. Unlike their pure gold core counterparts, the % motions of both Au and Rh atoms are lower in the mixed metal clusters, suggesting more restrained metal cores by rhodium, which could result in other novel physical and chemical properties not hitherto discovered.

Graphical abstract: Revisiting ultrasmall phosphine-stabilized rhodium-doped gold clusters AunRh (n = 5, 6, 7, 8): geometric, electronic, and vibrational properties

Supplementary files

Article information

Article type
Paper
Submitted
08 ⴷⵓⵊ 2023
Accepted
07 ⵉⵏⵏ 2024
First published
24 ⵉⵏⵏ 2024

Phys. Chem. Chem. Phys., 2024,26, 5289-5295

Revisiting ultrasmall phosphine-stabilized rhodium-doped gold clusters AunRh (n = 5, 6, 7, 8): geometric, electronic, and vibrational properties

J. M. L. Madridejos, J. F. Alvino, Y. Lu, V. B. Golovko and G. F. Metha, Phys. Chem. Chem. Phys., 2024, 26, 5289 DOI: 10.1039/D3CP05976F

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