Prominent out-of-plane diffraction in helium scattering from a methyl-terminated Si(111) surface
文献信息
Marcos del Cueto, Alberto S. Muzas, Terry J. Frankcombe
Due to their electrochemical and oxidative stability, organic-terminated semiconductor surfaces are well suited to applications in, for example, photoelectrodes and electrochemical cells, which explains the lively interest in their detailed characterization. Helium atom scattering (HAS) is a useful tool to carry out such characterization. Here, we have simulated HAS in He/CH3–Si(111) based on density functional theory (DFT) potential energy surfaces (PESs) and multi-configuration time-dependent Hartree (MCTDH) dynamics. Our analysis of HAS shows that most diffraction taking place in this system corresponds to high-order out-of-plane peaks. This is a general trend that does not depend on the specific features of the simulations, such as the inclusion or not of the van der Waals long-range effects. This is the first and only He-surface system for which such huge out-of-plane diffraction has been described. This striking theoretical finding should encourage new experimental developments to confirm this previously unreported effect.
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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.














