On the structure of the thiolated Au15 cluster
文献信息
Alfredo Tlahuice-Flores, Miguel Jose-Yacamán, Robert L. Whetten
The structure of the Au15–thiolate cluster has been elucidated using a DFT approach, and it is demonstrated to comprise a Au4–tetrahedron core protected solely by the combination of two concatenated staple motifs. The longer motif efficiently wraps the core, and threads the shorter one. The structural assignment is supported by comparison to the powder X-ray diffraction pattern and, via time dependent-DFT calculations, to the optical and chiroptical (CD) absorption spectra. The calculated CD spectrum features a characteristic strong peak centered at 3.48 eV in accordance with the experimental profile. These results confirm the existence of long Au(I)–thiolate motifs as protecting units of small thiolated gold clusters with a thiolate-to-gold ratio comparable to the Au15(SR)13 cluster.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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