氮原子在Ni平坦和缺陷表面上的吸附和振动

 构造了氮－镍相互作用的5－参数Morse势，研究了氮原子在Ni（rn100），Ni（110）和Ni（111）平坦表面的吸附和振动，获得了氮原子rn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rn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rn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rn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rn势，对上台面上扩散的氮原子形成反射势．

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

The 5 parameter Morse potential of the interaction between nitrogen and nickel surface was constructed. The adsorption and vibration of nitrogen atom on Ni(100), Ni(110) and Ni(111) flat surfaces were investigated in detail. The data about the adsorption sites, adsorption geometry, binding energy and eigenvibration etc were obtained, and the calculated results are in good agreement with the experimental ones. Meanwhile, compared with the Ni(100) surface, the adsorption and diffusion of nitrogen on Ni(510) step surface were systematically investigated on the basis of the model obtained for Ni(100) flat surface. The calculated results show that the most stable adsorption state is one of the nitrogen atoms being adsorbed beneath the step. The role of the step is that the trapping potential wells are formed for the diffusion of nitrogen on the lower terrace and the reflective potential is set up for that on the upper terrace.