Can anyone give me some suggestions?

[yangzw1985]

Hi everyone,

Now, I want to perform some calculations for a two probe model, and the insert strccture in the central region is a C wire. As we all know, the C wire should be saturated by Hydrogen or others.

when I read some papers, I found that the C wire surface was fully saturated by H atoms, but the cross section was not been saturated. Just like the attached wire 1 in picture. But when we saturate the C wire, it should be like wire 2 in picture.

I want to know, if we want to performed the calculation, should the two probe model be metal-H-C-H-metal or metal-C-metal? In other words, should we use the wire 1 or wire 2?

I was confused for a long time, why some of the H atoms was truncated in the cross section? Can anyone give me some suggestions?

Thanks!

[Anders Blom]

You saturate to finish the surface. If it's really a wire, it must be without ends in some direction. Your cross section is perpendicular to that direction, and if you saturate it also there you would get a cluster, not a wire.

[yangzw1985]

Thank you, Anders Blom!