Theoretical Studies on Adsorption Sites and States of O and N on Ni(311)

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The adsorption of O and N atoms on the Ni(311) surface was investigated by the 5-parameter Morse potential(5-MP) method in detail. For the O-Ni(311) system, there are three surface adsorption states and thefcc-3-fold site is metastable; the frequency of 75 meV[67 meV in high resolution electron energy loss spectroscopy(HREELS) experiment] is attributed to the vibration at the hcp-3-fold site. For the N-Ni(311) system, however, there are only two surface adsorption states(no surface adsorption state was calculated at fcc-3-fold site). In addition, subsurface states were predicted and all critical characteris-tics were obtained for the two systems.
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