氮原子在铁低指数面上的吸附位和吸附态  

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

作　　者：丰慧[1] 刁兆玉[1] 王泽新[1] 贾红英[1] 

机构地区：[1]山东师范大学化学院,济南250014

出　　处：《化学学报》2005年第20期1889-1894,共6页Acta Chimica Sinica

基　　金：山东省自然科学基金(No.Y2002B09)资助项目.

摘　　要：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.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.

关 键 词：N-Fe表面体系 5-MP势 表面吸附 表面振动 低指数面 吸附态 吸附位 氮原子 指数 表面体系 

分 类 号：O647.31[理学—物理化学]