Clean and pyrrole-functionalized Si- and C-terminated SiC surfaces: First-principles calculations of geometry and energetics compared with LEED and XPS

M. Preuss, F. Bechstedt, W. G. Schmidt, J. Sochos, B. Schröter, and W. Richter
Phys. Rev. B 74, 235406 – Published 5 December 2006

Abstract

The adsorption of pyrrole (C4H5N) on SiC(111)(0001) and SiC(111¯)(0001¯) surfaces is studied by means of low-energy electron diffraction and x-ray photoelectron spectroscopy. Accompanying first-principles calculations of energies, geometries, and core-level shifts elucidate possible bonding geometries in dependence on the polarity and the reconstruction of the clean SiC surface. Models for the 3×3 and 3×3 phases of SiC(111¯)(0001¯) surfaces are presented and discussed.

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  • Received 29 June 2006

DOI:https://doi.org/10.1103/PhysRevB.74.235406

©2006 American Physical Society

Authors & Affiliations

M. Preuss* and F. Bechstedt

  • Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany

W. G. Schmidt

  • Theoretische Physik, Universität Paderborn, Warburger Straße 100, 33100 Paderborn, Germany

J. Sochos, B. Schröter, and W. Richter

  • Institut für Festkörperphysik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany

  • *Electronic address: preuss@ifto.physik.uni-jena.de

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Issue

Vol. 74, Iss. 23 — 15 December 2006

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