Mostrar el registro sencillo del ítem
Relativistic DFT investigation of electronic structure effects arising from doping the Au25 nanocluster with transition metals
dc.contributor.author | Alkan F. | |
dc.contributor.author | Muñoz-Castro A. | |
dc.contributor.author | Aikens C.M. | |
dc.date.accessioned | 2020-09-02T22:11:06Z | |
dc.date.available | 2020-09-02T22:11:06Z | |
dc.date.issued | 2017 | |
dc.identifier | 10.1039/c7nr05214f | |
dc.identifier.citation | 9, 41, 15825-15834 | |
dc.identifier.issn | 20403364 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12728/3524 | |
dc.description | We perform a theoretical investigation using density functional theory (DFT) and time-dependent DFT (TDDFT) on the doping of the Au25(SR)18-1 nanocluster with group IX transition metals (M = cobalt, rhodium and iridium). Different doping motifs, charge states and spin multiplicities were considered for the single-atom doped nanoclusters. Our results show that the interaction (or the lack of interaction) between the d-type energy levels that mainly originate from the dopant atom and the super-atomic levels plays an important role in the energetics, the electronic structure and the optical properties of the doped systems. The evaluated MAu24(SR)18q (q = -1, -3) systems favor an endohedral disposition of the doping atom typically in a singlet ground state, with either a 6- or 8-valence electron icosahedral core. For the sake of comparison, the role of the d energy levels in the electronic structure of a variety of doped Au25(SR)18-1 nanoclusters was investigated for dopant atoms from other families such as Cd, Ag and Pd. Finally, the effect of spin-orbit coupling (SOC) on the electronic structure and absorption spectra was determined. The information in this study regarding the relative energetics of the d-based and super-atom energy levels can be useful to extend our understanding of the preferred doping modes of different transition metals in protected gold nanoclusters. © 2017 The Royal Society of Chemistry. | |
dc.language.iso | en | |
dc.publisher | Royal Society of Chemistry | |
dc.title | Relativistic DFT investigation of electronic structure effects arising from doping the Au25 nanocluster with transition metals | |
dc.type | Article |