Optical properties of thiolate-protected Ag n Au25−n (SCH3)18 − clusters
Source abstract
Abstract
The optical properties of a set of Au25(SR)18 − clusters (core diameters <2 nm) doped with Ag atoms have been calculated by time-dependent density functional theory. The number of Ag atoms doping the Au25(SR)18 − cluster was steadily varied resulting in structures showing C i symmetry. It was found that doping with 12 silver atoms increase the HOMO–LUMO (HL) gap value by approximately 0.41 eV with respect to the Au25(SR)18 − cluster. Further Ag doping in the Ag25(SR)18 − cluster decreases its HL gap to 1.26 eV. Given the small difference in HL gap after Ag doping of the Au25(SCH3)18 − cluster, the necessity to find a different way to enhance its HL gap is evident. Moreover, obtained trend in HL gaps and related optical properties are explained in terms of the major degeneracy of electronic levels as Ag doping increases. SYNOPSIS
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Research context
OpenAlex topics: Nanocluster Synthesis and Applications · Advanced Nanomaterials in Catalysis · Pharmacological Effects and Toxicity Studies
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