Abstract
Density functional theory calculations of the circular dichroism spectra of ligand-protected gold nanoclusters are performed to gain insight into the physical origin of their optical activity. The case of two different atomic models of the thiolated Au38(SCH3)24 nanocluster is studied in detail, where the contribution to the circular dichroism spectra from the building parts of the nanoparticle, named core atoms, shell atoms, and ligand molecules, are analyzed separately. The results support the proposal of an intrinsically or ligand-induced chiral metallic core as the main responsible of their optical activity.
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Since non-fully relaxed structures could give spurious artifacts in the CD, we have checked this and noticed that the initial configurations were enough optimized and that these spurious effects are smaller than 5%. For instance, bottom panels of Figure [SEE TEXT] must have null CD since methyl-thiols do not absorb in this energy region. Although in this case CD signal is not zero, the deviations are less of 5% as compared with the top panels
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Hidalgo, F., Sánchez-Castillo, A., Garzón, I. et al. First-principles calculations of circular dichroism of ligand-protected gold nanoparticles. Eur. Phys. J. D 52, 179–182 (2009). https://doi.org/10.1140/epjd/e2008-00271-3
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DOI: https://doi.org/10.1140/epjd/e2008-00271-3