Interaction of hydrogen with the Be(0001) surface.

  title={Interaction of hydrogen with the Be(0001) surface.},
  author={Stumpf and Feibelman},
  journal={Physical review. B, Condensed matter},
  volume={51 19},
Extensive first-principles calculations of the H-Be interaction reveal that novel H-surface vacancy structures dominate the high-coverage regime, from 2/3 to 1 monolayer (ML). At 1 ML the low-energy structure is a honeycomb of Be vacancies each decorated by three bridge-bonded H's tilting inward. At 2/3 ML the H's tilt in toward linear trenches organized in a 3\ifmmode\times\else\texttimes\fi{}1 structure. At low coverages H prefers ordinary hcp threefold sites. A combination of the three… CONTINUE READING

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