First-principles calculations of circular dichroism of ligand-protected gold nanoparticles
Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, 01000 Mexico D.F., Mexico
Corresponding author: a email@example.com
Published online: 24 January 2009
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.
PACS: 36.40.Vz – Optical properties of clusters / 78.67.Bf – Nanocrystals and nanoparticles
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009