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A structural study has been performed on the polar ZnO(0001)-(1×1) surface using ab initio calculations and low-energy electron diffraction (LEED). The experiment was performed with a delay line detector LEED system to minimize electron damage of the surface. The top O-Zn interlayer spacing was found to be 0.51 ± 0.04 A, a 16% ± 6% contraction from the bulk spacing. The second and third interlayer spacings were found to be more bulklike at 2.01 ± 0.02 A (0 ± 1%) and 0.61 ± 0.02 A (0 ± 3%), respectively. When compared with calculations of several hydrogen coverages, the experimental surface relaxations suggest a 1/3 monolayer (ML) coverage of hydrogen. The density of states of the 1/3 ML H-terminated surface indicates that the O-2p level is raised above the Fermi energy with respect to its bulk energy. However, the O-2p level is shifted to lower energy when compared with the clean, H-free surface.

physical review. b, condensed matter and materials physics

Role of hydrogen on the ZnO(000<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mover accent="true"><mml:mn>1</mml:mn><mml:mo>¯</mml:mo></mml:mover></mml:math>)-(1<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mo>×</mml:mo></mml:math>1) surface

Role of hydrogen on the ZnO(0001¯)-(1×1) surface