Abstract
AbstractThe adsorption of single hydrogen atoms and hydroxyl radicals (OH) at the polar (0001) surface is simulated by means of first‐principles total energy calculations, in order to investigate the influence of ferroelectric poling on the surface physics and chemistry of LiNbO3. H and OH are found to adsorb at a similar site both at the positive and at the negative (0001) surface. Despite this, the adsorption energy is for both adsorbates strongly polarization dependent, with adsorption energy differences as high as 2 eV. This striking contrast is traced back to electrostatic effects, which lead to a different bonding scenario at the two LN(0001) sides. The polar radical OH lies relatively flat on the positive surface, with the adsorbate oxygen forming a covalent bond with the surface oxygen. At the negative face, OH adsorbs roughly perpendicular and the adsorbate oxygen forms a bond of covalent nature with the surface cations. The adsorbate dipole moment is directed against the spontaneous polarization of the substrate. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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