Abstract
Relativistic unrestricted time-dependent density functional theory calculations were performed for obtaining the absorption spectra of gold-cluster complexes Au4-S-CnH2n-S′-Au4′ (n = 2–5). The range-separated exchange-correlation functional CAMYB3LYP was used to properly predict charge transfer excitations. The absorption UV–vis spectrum is not affected by size if structure and metal-molecule bonding remains similar. Changes in the ‘local’ structure and bonding have drastic effects on these systems’ electronic transitions. The HOMO-LUMO gap of the cluster complexes shows a zig-zag behavior typical of gold nanoclusters with respect to the size of the alkanedithiol chain (n).
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