科研之友
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摘要
We present first-principles total-energy electronic-structure calculations that provide the microscopic mechanism of Ag atom diffusion between the half unit cells (HUCs) on the Si(111)-(7x7) surface with and without the tip of the atomic force microscope (AFM). We find that, without the presence of the AFM tip, there are three pathways of inter-HUC diffusion. The pathway, in which the diffusing atom passes over the nanohole of the surface, has the lowest energy barrier. The diffusion along this pathway between the two HUCs is almost symmetric with the energy barrier of about 0.8 eV in both directions. In the other two pathways, the adatom diffuses along the edge of the nanohole. The diffusion along these two pathways have an energy barrier of about 1 eV. With the presence of the tip, we find that the reaction pathways are essentially the same, but the diffusion along the edge of the nanohole has a lower energy barrier than the diffusion over the nanohole. Thus the diffusion channel is changed by the presence of the tip. In the diffusion along the edge of the nanohole, the energy barrier in one direction is substantially reduced to be 0.2-0.4 eV by the tip, while that of the diffusion in the reverse direction remains larger than 1 eV. The Si tip reduces the energy barrier more than the Pt tip due to the flexibility of the tip apex structure. In addition to the reduction of the barrier, the tip traps the diffusing adatom preventing diffusion in the reverse direction. Also we find that the shape of the tip apex structure is important for the adatom's trapping ability. The bond formation between the AFM tip atom and the surface adatom is essential for atom manipulation using the AFM tip. Our results show that atom manipulation is possible with both the metallic and semiconducting AFM tips.
- 出版日期2017-1-30
