<p dir="ltr">Supporting data for “Photophysics and Applications of Biligand-Protected AuCd alloys and Cationic Gold Nanoclusters”. </p><p dir="ltr">Folder [Chapter 3], titiled 'Tuning Photoluminescence in Icosahedral AuCd Alloy Nanoclusters via Surface Engineering' in the thesis, TDDFT calclulation results and cif files of the synthezsied nanoclusters, <sup>1</sup>H&<sup>13</sup>C NMR spectral data of the catalytic products are deposited. </p><p dir="ltr">Folder [Chapter 4], titiled 'Ligand Engineering Unlocks Vibrant TADF in a Series of Au<sub>12</sub>Cd<sub>2</sub> Alloys, Transitioning from Bright Orange to Deep Red' in the thesis, cif files and TDDFT calclulation results of the synthezsied nanoclusters are deposited. </p><p dir="ltr">Folder [Chapter 5], titiled 'Optimizing Red to Blue Light Triplet–Triplet Annihilation Upconversion Efficiency in [Au<sub>21</sub>(SR)<sub>12</sub>(DPPM)<sub>2</sub>]<sup>+</sup> Nanoclusters through Thiolate Ligand Engineering' in the thesis, cif files of the synthezsied nanoclusters are deposited. </p><p dir="ltr">Folder [Chapter 6], titiled 'Deep Red Light–Induced [Au<sub>21</sub>(DP)<sub>2</sub>(SR)<sub>12</sub>]<sup>+</sup>/Nickel Dual Catalysis for the Efficient C N Bond Formation Between Heteroaryl/Aryl Halides and Cyclic Secondary Amine', cif files of the synthezsied nanoclusters, and <sup>1</sup>H&<sup>13</sup>C&<sup>19</sup>F&<sup>31</sup>P NMR spectral data of the catalytic products are deposited. </p>