Triple‐Functional CuxAu61‐x Nanoclusters with NIR‐II Photoluminescence, Photothermal and Photodynamic Properties and Their Bio‐Application

Abstract Atomically precise gold nanoclusters (NCs) hold great potential in optical and bio‐related applications due to their well‐defined atomic structures, near‐infrared‐II (NIR‐II) photoluminescence, and excellent biocompatibility. However, many applications require multi‐functionality in one entity, which poses significant challenges in the design of materials. Herein, a novel Cu x Au 61‐x NC is designed, exhibiting triple functionality, including NIR‐II luminescence, strong photothermal effect, and high catalytic activity. Crystallographic analysis reveals a penta‐icosahedral, oblate structure, with the Cu atoms being exclusively located in the core region, including one additional Cu atom at the center of the Cu x Au 61‐x structure. By comparing with the related, undoped Au 60 NC —which is non‐emissive and photocatalytically inactive, deep insights into the enhancement mechanisms are obtained. Furthermore, a multifunctional Cu x Au 61‐x @SiO 2 ‐FA (folic acid) nanoplatform is constructed for potential bio‐applications.