Theoretical study of sulfur L-edge XANES of thiol protected gold nanoparticles
文献信息
The Scalar Relativistic-Zero Order Regular Approximation-Time Dependent Density Functional Theory has been employed to study the sulfur L-edge XANES spectrum of the [Au25(SCH3)18]+ model cluster, with the aim to reproduce and rationalize previous experimental data. The salient experimental features are properly described by the present calculation. The model cluster contains two different types of bidentate “staple” ligand thiol fragments, and it has been possible to assign the spectral features according to the different location of the initial core orbital on one of the two different fragments. This finding suggests that in the real nanoparticle two different non-equivalent type of sulfur bidentate ligands are present, arranged with the typical staple geometry.
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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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