title: Designing ligand-enhanced optical absorption of thiolated gold nanoclusters.
abstract: The optical spectra of thiolated Au25(SR)18/Au23(SR)16 clusters with different R residues are investigated via TDDFT simulations. Significant enhancements in the optical region and effective electron delocalization are simultaneously achieved by tuning the ligands' steric hindrance and electronic conjugating features, producing a resonance phenomenon between the Au-S core motif and the ligand fragments.
authors: CNR-ICCOM & IPCF, Consiglio Nazionale delle Ricerche, via G. Moruzzi 1, 56124, Pisa, Italy. alessandro.fortunelli@cnr.it.
authors: L
authors: L
authors: Sementa
authors: G
authors: G
authors: Barcaro
authors: A
authors: A
authors: Dass
authors: M
authors: M
authors: Stener
authors: A
authors: A
authors: Fortunelli
mesh_terms: D065638:Absorption, Radiation; D006046:Gold / Q000737:chemistry*; D008024:Ligands; D053768:Metal Nanoparticles / Q000737:chemistry*; D055620:Optical Phenomena; D011789:Quantum Theory; D013438:Sulfhydryl Compounds / Q000737:chemistry*
chemical_list: D008024:Ligands; D013438:Sulfhydryl Compounds; D006046:Gold