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Hexagonal boron nitride on transition metal surfaces

Gómez Díaz, Jaime ; Ding, Yun ; Koitz, Ralph ; Seitsonen, Ari ; Iannuzzi, Marcella ; Hutter, Jürg

In: Theoretical Chemistry Accounts, 2013, vol. 132, no. 4, p. 1-17

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    Titre
    • Hexagonal boron nitride on transition metal surfaces
    Auteur
    • Gómez Díaz, Jaime. Physical Chemistry Institute, University of Zürich, Winterthurerstrasse 190, 8057, Zurich, Switzerland
    • Ding, Yun. Physical Chemistry Institute, University of Zürich, Winterthurerstrasse 190, 8057, Zurich, Switzerland
    • Koitz, Ralph. Physical Chemistry Institute, University of Zürich, Winterthurerstrasse 190, 8057, Zurich, Switzerland
    • Seitsonen, Ari. Physical Chemistry Institute, University of Zürich, Winterthurerstrasse 190, 8057, Zurich, Switzerland
    • Iannuzzi, Marcella. Physical Chemistry Institute, University of Zürich, Winterthurerstrasse 190, 8057, Zurich, Switzerland
    • Hutter, Jürg. Physical Chemistry Institute, University of Zürich, Winterthurerstrasse 190, 8057, Zurich, Switzerland
    Type de document
    • Postprint
    Langue
    • Anglais
    Publié dans
    • Theoretical Chemistry Accounts, 2013, vol. 132, no. 4, p. 1-17. Springer-Verlag
    Autre version électronique
    Identifiant OAI-PMH
    • oai:doc.rero.ch:310988
    Summary
    We validate a computational setup based on density functional theory to investigate hexagonal boron nitride (h-BN) monolayers grown on different transition metals exposing hexagonal surfaces. An extended assessment of our approach for the characterization of the geometrical and electronic structure of such systems is performed. Due to the lattice mismatch with the substrate, the monolayers can form Moiré-type superstructures with very long periodicities on the surface. Thus, proper models of these interfaces require very large simulation cells (more than 1,000 atoms) and an accurate description of interactions that are modulated with the specific registry of h-BN on the metal. We demonstrate that efficient and accurate calculations can be performed in such large systems using Gaussian basis sets and dispersion corrections to the (semi-)local density functionals. Four different metallic substrates, Rh(111), Ru(0001), Cu(111), and Ni(111), are explicitly considered, and the results are compared with previous experimental and computational studies