DFT/TDDFT investigation on the structural and optical properties of Au13L clusters

Ligand influence on the structural, electronic and optical properties of neutral $$\mathrm{Au}_{13}\mathrm{L}$$ clusters, where $$\mathrm{L} = \mathrm{NH}_3$$, $$\mathrm{N}(\mathrm{CH}_3)_3$$, $$\mathrm{PH}_3$$, $$\mathrm{P}(\mathrm{CH}_3)_3$$, $$\mathrm{SCH}_3$$, $$\mathrm{SCH}_2\mathrm{Ph}$$, $$\mathrm{SCH}(\mathrm{CH}_3)\mathrm{NH}_2$$, $$\mathrm{SCH}(\mathrm{CH}_3)\mathrm{Cl}$$, SPh, $$\mathrm{SPhCH}_3$$, SPhCOOH and $$\mathrm{SeCH}_3$$, which has been investigated using density functional theory and its time-dependent approach. The analysis of the electronic stabilities reveals that the $$\mathrm{Au}_{13}\mathrm{SCH}(\mathrm{CH}_3)\mathrm{Cl}$$ and $$\mathrm{Au}_{13}\mathrm{NH}_3$$ are the most stable among the other clusters of the thiolate or selenolate and of the phosphine or amine-ligated groups, respectively. The ligand effect on the optical absorption spectra of $$\mathrm{Au}_{13}\mathrm{L}$$ is relatively small, in which the main change is observed in the oscillator strength of the highest energy peak.