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000622277 1001_ $$0P:(DE-H253)PIP1100516$$aAhmed, Abdullah Ahmed Ali$$b0
000622277 245__ $$aEffect of Ni‐Doping on the Optical, Structural, and Electrochemical Properties of Ag 29 Nanoclusters
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000622277 500__ $$aThis workwas supported by the Deutsche Forschungsgemeinschaft (DFG grant PA794_28-2 to W. J. P.).
000622277 520__ $$aAtomically precise metal nanoclusters (NCs) can be compositionallycontrolled at the single-atom level, but understanding structure-propertycorrelations is required for tailoring specific optical properties. Here, theimpact of Ni atom doping on the optical, structural, and electrochemicalproperties of atomically precise 1,3-benzene dithiol (BDT) protected Ag29 NCsis studied. The Ni-doped Ag29 (NiAg28(BDT)12) NCs, are synthesized using aco-reduction method and characterized using electrospray ionization massspectrometry (ESI MS), ion mobility spectrometry (IMS), and X-rayphotoelectron spectroscopy (XPS). Only a single Ni atom doping can beachieved despite changing the precursor concentration. Ni doping in Ag29NCs exhibits enhanced thermal stability, and electrocatalytic oxygen evolutionreaction (OER) compared to the parent NCs. Density functional theory (DFT)calculations predict the geometry and optical properties of the parent andNiAg28(BDT)12 NCs. DFT is also used to study the systematic single-atomdoping effect of metals such as Au, Cu, and Pt into Ag29 NCs and suggeststhat with Ni and Pt, the d atomic orbitals contribute to creating superatomicorbitals, which is not seen with other dopants or the parent cluster. Theemission mechanism is dominated by a charge transfer from the ligands intothe Ag core cluster regardless of the dopant.A. A.
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000622277 7001_ $$0P:(DE-HGF)0$$aHavenridge, Shana$$b1
000622277 7001_ $$0P:(DE-HGF)0$$aSahoo, Koustav$$b2
000622277 7001_ $$0P:(DE-HGF)0$$aThapa, Loknath$$b3
000622277 7001_ $$0P:(DE-HGF)0$$aBaksi, Ananya$$b4
000622277 7001_ $$0P:(DE-H253)PIP1031561$$aClever, Guido$$b5
000622277 7001_ $$0P:(DE-H253)PIP1018647$$aNoei, Heshmat$$b6$$udesy
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000622277 7001_ $$0P:(DE-HGF)0$$aRaj, C. Retna$$b9
000622277 7001_ $$0P:(DE-H253)PIP1085825$$aParak, Wolfgang J.$$b10$$eCorresponding author
000622277 7001_ $$0P:(DE-HGF)0$$aAikens, Christine M.$$b11$$eCorresponding author
000622277 7001_ $$0P:(DE-H253)PIP1098293$$aChakraborty, Indranath$$b12$$eCorresponding author
000622277 773__ $$0PERI:(DE-600)2168935-0$$a10.1002/smll.202408096$$gVol. 21, no. 2, p. 2408096$$n2$$p2408096$$tSmall$$v21$$x1613-6810$$y2025
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