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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (20): 1889-1894. 上一篇    下一篇

研究论文

氮原子在铁低指数面上的吸附位和吸附态

丰 慧，刁兆玉，王泽新*，贾红英   

  1. (山东师范大学化学院 济南 250014)
  • 投稿日期:2005-12-09 修回日期:2005-06-17 发布日期:2010-12-10
  • 通讯作者: 王泽新

Adsorption Site and State for N Atom on Fe Low-index Surfaces

FENG Hui, DIAO Zhao-Yu, WANG Ze-Xin*, JIA Hong-Ying   

  1. (Department of Chemistry, Shangdong Normal University, Jinan 250014)
  • Received:2005-12-09 Revised:2005-06-17 Published:2010-12-10
  • Contact: WANG Ze-Xin

PDF

1661

被引次数

9

应用原子和表面簇合物相互作用的5参数Morse势方法(5-MP)对N-Fe低指数表面体系进行了系统的研究, 并获得了全部临界点特性, 如吸附位、吸附几何、结合能、正则振动频率等. 计算结果表明: 在Fe(100)面, N原子吸附在四重洞位; 在Fe(110)表面, 趋向于吸附在膺式三重位; 而在Fe(111)表面最稳定的吸附位是近似桥位.

关键词: N-Fe表面体系, 5-MP势, 表面吸附, 表面振动, 低指数面

The 5-parameter Morse potential (5-MP) of the interaction between N atom and Fe surface has been constructed. The absorption and diffusion of N on Fe low index surfaces were investigated with 5-MP in detail. All critical characteristics of the system were obtained, such as adsorption site, adsorption geometry, binding energy, eigenvalues for vibration, etc. The calculated results show that N atom is located at the fourfold hollow site of the intact Fe(100) surface, and on Fe(110) surface, N atom trends to occupy quasi-3-fold site without exception. However, the most stable site on Fe(111) surface is approximate bridge site.

Key words: N-Fe system, 5-MP, surface adsorption, surface vibration, low index surface