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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 the fcc-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.
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 fcc-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 there is there 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.