Structure of the hydrogen stabilized MgO(1 1 1)-(1 × 1) surface from low energy electron diffraction (LEED)

A structural study has been performed on the MgO(1 1 1)-(1 × 1) surface by low energy electron diffraction (LEED) using experimental data obtained with a delay-line-detector LEED (DLD-LEED) system to minimize electron damage. It was found that the surface is terminated by a hydroxide layer with the top O-Mg interlayer spacing equal to 1.02 Å, which is close to the spacings between Mg and O planes in bulk brucite crystals (Mg(OH)₂). This is in good agreement with a recent study using photoelectron diffraction (PhD) spectroscopy and density functional theory calculation (DFT) [V.K. Lazarov, R. Plass, H.-C. Poon, D.K. Saldin, M. Weinert, S.A. Chambers, M. Gajdardziska-Josifovska, Phys. Rev. B 71 (2005) 115434]. The second interlayer spacing shows a small expansion of 3% and the third is bulk-like, while the DFT calculation predicted that the spacings below the top one are all bulk-like. This result clearly favors hydroxylation [K. Refson, R.A. Wogelius, D.G. Fraser, M.C. Payne, M.H. Lee, V. Milman, Phys. Rev. B 52 (1995) 10823] as a way of stabilizing the MgO(1 1 1) surface at low temperature over metallization, which has a top layer spacing of 0.86 Å for O termination and 1.25 Å for Mg termination [Lazarov et al. 2005; T. Tsukada, T. Hoshino, Phys. Soc. Jpn. 51 (1982) 2562, J. Goniakowski, C. Noguera, Phys. Rev. B 60 (1999) 16120].