Impact of the Peripheral Ligand Layer on the Excited-State Deactivation Mechanism of Au38S2(S-Adm)20 and Au30(S-Adm)18 (S-Adm = Adamantanethiolate) Clusters
Kang Li,
Pu Wang,
Yong Pei
Abstract:Gold nanoclusters are ideal fluorescent labels for biological
imaging,
disease diagnosis, and treatment. Understanding the origin of the
photoluminescence phenomenon in ligand-protected gold nanoclusters
is crucial for both basic science and practical applications. In this
study, density functional theory (DFT) and time-dependent DFT (TD-DFT)
calculations were performed to study the mechanism of excited state
deactivation of Au38S2(S-Adm)20 and
Au30(S-Adm)18 (S-Adm = adamantanethiolate) clusters,
which have si… Show more
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