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The Role of the Anchor Atom in the Ligand of the Monolayer-Protected Au25(XR)18– Nanocluster
journal contribution
posted on 2015-04-30, 00:00 authored by Emmi Pohjolainen, Hannu Häkkinen, Andre ClayborneWe present a density functional theory
(DFT) investigation on the
role of the anchor atom and ligand on the structural, electronic,
and optical properties of the anionic Au25(XR)18– nanocluster (X = S, Se, Te; R = H, CH3, and (CH2)2Ph). Substituting the anchor atom
with other group 16 elements induces subtle changes in the Au–Au
and Au–X bond lengths and polarization of the covalent bond.
The changes in the electronic structure based on substituting both
the anchor and R groups are presented through careful analysis of
the density of states and theoretical determined optical spectra.
We give a detailed side-by-side comparison into the structural, electronic,
and optical properties of Au25(XR)18– cluster and further explain the diverse role of ligand substitution.