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Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (20): 1889-1894. Previous Articles Next Articles
Original Articles
丰 慧,刁兆玉,王泽新*,贾红英
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FENG Hui, DIAO Zhao-Yu, WANG Ze-Xin*, JIA Hong-Ying
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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
FENG Hui, DIAO Zhao-Yu, WANG Ze-Xin*, JIA Hong-Ying. Adsorption Site and State for N Atom on Fe Low-index Surfaces[J]. Acta Chimica Sinica, 2005, 63(20): 1889-1894.
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