摘要
应用基于密度泛函理论广义近似梯度下的第一性原理方法计算了不同覆盖度下C吸附在Ni(111)表面的吸附能、功函数以及材料的磁性.计算结果表明,无论C原子是吸附在F位或是H位,对应相同的覆盖度,吸附能的大小基本保持一致.而且,随着C吸附覆盖度的增加,吸附能呈线性减小.同时,通过C的吸附可以诱导Ni(111)表面功函数和磁性发生变化,即材料表面功函数的变化量(ΔΦ)随着C覆盖度(θ)的增加而增大,并且材料表面层和次表面层的磁矩表现出明显减小的变化规律.
The adsorption energy, work function and magnetism of atomic carbon on the Ni（111） surface have been calculated by first-principles DFT- GGA methods in wide ranges of coverage. The calculated results show that the adsorption energies of F site and H site are almost the same （with the same coverage 0） . It can be also found that the energy decreases with the coverage increasing. Meanwhile, the atomic carbon induced the work function and magnetism of Ni （111） change. In other words, the work function increases with the coverage 8 increasing; besides the magnetic moments of surface layer and sub-surface layer are de- crease obviously.
出处
《福建师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2012年第2期51-55,共5页
Journal of Fujian Normal University：Natural Science Edition
基金
国家自然科学基金资助项目(11074039)
福建省教育厅资助项目(JA11058)
