氮原子在Ni平坦和缺陷表面上的吸附和振动

催化学报 , 2002, 23(1): 59-64.

氮原子在Ni平坦和缺陷表面上的吸附和振动

陈守刚 ^1, , 王道平 ^2, , 王泽新 ^3, , 尹衍升 ^4,

1.山东大学材料液态结构及遗传性教育部重点实验室,山东济南,250061;山东师范大学化学系,山东济南,250014

2.山东师范大学化学系,山东济南,250014

3.山东师范大学化学系,山东济南,250014

4.山东大学材料液态结构及遗传性教育部重点实验室,山东济南,250061

关键词：氮 , 镍 , 表面体系 , 吸附 , 振动 , 台阶缺陷 , 莫尔斯势

Adsorption and Vibration of Nitrogen Atom on Flat and Defect Nickel Surface

构造了氮-镍相互作用的5-参数Morse势,研究了氮原子在Ni(100),Ni(110)和Ni(111)平坦表面的吸附和振动,获得了氮原子在三个低指数表面的吸附位、吸附构型、结合能和本征振动等数据,计算结果与实验结果非常吻合. 同时,与Ni(100)表面对比,系统研究了氮原子在Ni(510)台阶面的吸附和扩散.计算结果表明,氮原子在台阶下部形成最稳定的吸附态,台阶对下台面上扩散的氮原子形成捕获势,对上台面上扩散的氮原子形成反射势.

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氮原子在Ni平坦和缺陷表面上的吸附和振动

Adsorption and Vibration of Nitrogen Atom on Flat and Defect Nickel Surface

参考文献