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-...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 atfcc-3-fold site）. In addition, subsurface states were predicted and all critical characteristics were obtained for the two systems.展开更多
基金Supported by the Natural Science Foundation of Shandong Province, China(No.Y2006B29).
文摘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 atfcc-3-fold site）. In addition, subsurface states were predicted and all critical characteristics were obtained for the two systems.
