Abstract: Adsorption of O atom on Al low index surfaces was inverstigated with the 5-parameter Morse potential (5-MP). All critical characteristics of this system, such as adsorption site, adsorption geometry, binding energy, and eigenvalue for vibration, were obtained. All critical characteristics were regarded as probe to analysis the adsorption system systematically, the comprehensive adsorption characters were found out. The calculated results showed that O atoms were located at the three-fold hollowsite and the octahedral site of the Al(111) with the perpendicular vibrational mode 621(619) cm-1 and 464 cm-1, the parallel vibrational mode 880 (887) cm-1 and 437 cm-1. For Al(100) system, O atoms were located at the four-fold hollow site and the tetrahedral site. With respect to Al(110) system, the preferential adsorption states were the quasi-3-fold site and the octahedral site rather than the long bridge site.

Key words: O-Al system, 5-MP, Low index surfaces, Surface adsorption, Vibration