Coinage Metal Superatomic Cores: Insights into Their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations
MetadataShow full item record
Coinage-metal atomically precise nanoclusters are made of a well-defined metallic core embedded in a ligand-protecting outer shell. Whereas gold derivatives are particularly well documented, examples of silver nanoclusters are somewhat limited and copper species remain particularly scare. Our DFT relativistic calculations on superatomic metallic cores indicate that copper species are almost as stable as gold clusters and more stable than their silver counterparts. Thus, for silver superatomic cores, the role of the stabilizing ligands is more crucial in the stabilization of the overall structure, in comparison to copper and gold. Hence, the chemistry of the earlier counterparts of gold, especially copper, should grow quickly with at least characterizations of species related to that found in the heavier elements in the triad, which requires tackling synthetic challenges. Time-dependent (TD)-DFT calculations show that with an increase of the cluster core nuclearity, the absorption bands are redshifted, allowing us to differentiate between the clusters types. Moreover, the optical properties of the silver cores are fairly different from that of their Cu and Au relatives. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
Showing items related by title, author, creator and subject.
Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18-electron W@Au 12 Pt n (n = 0-4) superatomic clusters from relativistic DFT calculations (2020) Gam F.; Arratia-Perez R.; Kahlal S.; Saillard J.-Y.; Muñoz-Castro A. (John Wiley and Sons Inc., 2019)
4-: Coinage Metal Tetrahedral Superatoms as Useful Building Blocks Related to Pyramidal Au20 Clusters (M = Cu, Ag, Au). Electronic and Bonding Properties from Relativistic DFT Calculations (2020) Gam F.; Arratia-Pérez R.; Kahlal S.; Saillard J.-Y.; Muñoz-Castro A. (American Chemical Society, 2018)
Nature of mercury inclusion in intermediate 6-valence electron [M@Au8Hgx(PPh3)8]n+ (M = Au, Pd, Pt; x = 0-2) protected gold superatoms: Insights from relativistic density functional theory calculations (2020) Quintana C.G.; Ocayo F.; Guajardo Maturana R.; Hurtado J.J.; Muñoz-Castro A. (John Wiley and Sons Inc., 2020)