A DFT Study of Linear Gold-Thiolate Superclusters Absorbing in the Therapeutic NIR Window.
A series of linear clusters up to an aspect ratio of 1:6, formed as multimers of smaller clusters with an icosahedral Au13(5+) core having an eight-electron superatom configuration, are computationally predicted to have a greatly enhanced size-dependent absorption in the near-infrared (NIR) region extending to the biologically important NIR window. A novel structural model is presented for the previously isolated thiol-stabilized Au54(SR)30 cluster, where the metal core is formed as a heterodimer of the cores of the known Au25(SR)18(-/0) and Au38(SR)24 clusters.
†Department of Physics, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland.
Sami
S
Malola
‡Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland.
Lauri
L
Lehtovaara
†Department of Physics, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland.|‡Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland.
Hannu
H
Häkkinen
density functional theory; gold; monolayer protected clusters; optical absorption; structure prediction