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Here, the impact of Ni atom doping on the optical, structural, and electrochemical properties of atomically precise 1,3\u2010benzene dithiol (BDT) protected Ag<jats:sub>29<\/jats:sub> NCs is studied. The Ni\u2010doped Ag<jats:sub>29<\/jats:sub> (NiAg<jats:sub>28<\/jats:sub>(BDT)<jats:sub>12<\/jats:sub>) NCs, are synthesized using a co\u2010reduction method and characterized using electrospray ionization mass spectrometry (ESI MS), ion mobility spectrometry (IMS), and X\u2010ray photoelectron spectroscopy (XPS). Only a single Ni atom doping can be achieved despite changing the precursor concentration. Ni doping in Ag<jats:sub>29<\/jats:sub> NCs exhibits enhanced thermal stability, and electrocatalytic oxygen evolution reaction (OER) compared to the parent NCs. Density functional theory (DFT) calculations predict the geometry and optical properties of the parent and NiAg<jats:sub>28<\/jats:sub>(BDT)<jats:sub>12<\/jats:sub> NCs. DFT is also used to study the systematic single\u2010atom doping effect of metals such as Au, Cu, and Pt into Ag<jats:sub>29<\/jats:sub> NCs and suggests that with Ni and Pt, the d atomic orbitals contribute to creating superatomic orbitals, which is not seen with other dopants or the parent cluster. The emission mechanism is dominated by a charge transfer from the ligands into the Ag core cluster regardless of the dopant.<\/jats:p>","DOI":"10.1002\/smll.202408096","type":"journal-article","created":{"date-parts":[[2024,11,24]],"date-time":"2024-11-24T13:38:03Z","timestamp":1732455483000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Effect of Ni\u2010Doping on the Optical, Structural, and Electrochemical Properties of Ag<sub>29<\/sub>\u00a0Nanoclusters"],"prefix":"10.1002","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2188-4004","authenticated-orcid":false,"given":"Abdullah A. 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