Diffraction of helium on MgO(100) surface calculated from first-principles

文献情報

出版日 2014-07-02

DOI 10.1039/C4CP01145G

インパクトファクター 3.676

著者

Ruth Martinez-Casado, Denis Usvyat, Giuseppe Mallia, Lorenzo Maschio, John Ellis, Martin Schütz

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要旨

In this work we simulate the diffraction peak intensities of He beams scattered on the MgO(100) surface from first principles. It turns out that diffraction peak intensities are extremely sensitive to the quality of the potential describing the He–MgO surface interaction. Achieving the required accuracy in first principles calculations is very challenging indeed. The present work describes a first principles protocol able to achieve very high accuracy for reasonable computational cost. This method is based on periodic local second-order Møller–Plesset perturbation theory where systematic corrections for basis set truncation and for high-order electronic correlation are introduced using coupled cluster calculations on finite model systems mimicking the target system. For the He–MgO system the requirements with respect to the level of theory are very high; it turns out that contributions from connected quadruple excitations are non-negligible. Here we demonstrate that using this protocol, it is possible to reach the accuracy in the He–MgO potential that is required to predict the observed He diffraction peak intensities.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.

Diffraction of helium on MgO(100) surface calculated from first-principles

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