QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: yangzw1985 on January 10, 2010, 14:50
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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!
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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.
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Thank you, Anders Blom!