物理化学学报 >> 1989, Vol. 5 >> Issue (04): 469-473.doi: 10.3866/PKU.WHXB19890417

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NH3在Ni(111)面吸附的理论研究

于恒泰; 丁宇; 崔长星   

  1. 吉林大学理论化学研究所
  • 收稿日期:1987-11-26 修回日期:1988-05-11 发布日期:1989-08-15
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A THEORETICAL STUDY OF THE CHEMISORPTION OF NH3 ON Ni (111) SURFACES

Yu Hengtai*; Ding Yu; Cui Changxin   

  1. Institute of Theoretical Chemistry; Jilin University; Changchun
  • Received:1987-11-26 Revised:1988-05-11 Published:1989-08-15
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Abstract: The bonding and configuration of the chemisorption of NH_3 at the on-top and hollow sites of Ni(111) surfaces are calculated and discussd by use of MO theory and energy band theory. The results show that the density of state and crystal orbital overlap population of the adsorption state at the on-top site have superiority over those of hollow site.