【摘要】 用密度泛函理论(DFT)结合平板周期模型方法,对Cu在Cu(111)表面fcc洞位、hcp洞位的吸附模型进行了几何优化,并用从fcc洞位到hcp洞位过渡态计算的方法,研究了Cu在Cu(111)表面的扩散势垒.通过对不同基底层数、不同表面弛豫层数、不同覆盖率的比较,得到基底层数为4层、表面弛豫1层、覆盖率为1/4ML(monolayer)时,Cu在Cu(111)表面的扩散势垒和实验结果吻合得较好.在此基础上,计算了Fe、Ni、Co等磁性原子在Cu(111)表面的扩散势垒.更多还原

【Abstract】 The diffusion barrier of Cu on Cu(111) surface was calculated by means of geometrically optimizing the absorption models for fcc and hcp absorbed sites,the transition state from fcc site to hcp site based on the density functional theory(DFT) and periodic slab approach was calculated also.The results showed that the diffusion barrier agreed well with the experimental data when the periodic slab model was of four total layers with one relaxed layer and 1/4 ML(monolayer) coverage.Moreover,the diffusion barriers of Fe,Ni and Co on Cu(111) surface were also obtained.更多还原