Author Topic: Potential for interface  (Read 1989 times)

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Offline berna

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Potential for interface
« on: December 19, 2016, 00:41 »
If there was not any potential for interface what should be done?

Offline zh

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Re: Potential for interface
« Reply #1 on: December 19, 2016, 05:03 »
Your question is too short. Please let your question understandable to others, if you ask help.

Offline berna

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Re: Potential for interface
« Reply #2 on: December 19, 2016, 11:24 »
I wrote pages full before than nothing. If I don't want help, why do I spend my time here! I think my question is quite understandable. Because there is only one place using potential (Tersoff, ReaxFF, Pedone). But my question is in long form:
I want to create ZnO(10-10)-Au(111) surface.  "calculate distance using potential" doesn't active in shift-surface which is a part of the  interface widget,

Offline Daniele Stradi

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Re: Potential for interface
« Reply #3 on: December 19, 2016, 12:04 »
Dear Berna,

thank you for sharing the details of your issue with the ATK community.

Classical potentials such as those you want to used are not only used in the Interface Builder, which I guess from your question is the VNL plugin you are actually using. They are actually mostly used in ATK as a calculator and as such they can be selected in the Script Generator.

Unfortunately, if the shift-surface button is not active, it means that there is no classical potential in ATK available   
for your desired combination of elements (in this case, Zn, O, Au). If you have your own potential, you can actually implement it as specified in: http://docs.quantumwise.com/tutorials/combining_potentials/combining_potentials.html.

Another, probably easier option is to shift the surface manually and set the distance using chemical intuition: for most system, bonding distances are in the range 2.0-3.5 Angstrom, so setting a distance in this range will probably provide a reasonable starting guess. Then, you can optimize the structure of the interface using DFT, which is also implemented in ATK. Although I am not an expert, I am aware that the ZnO-Au interface has been studied a lot, so I think you can also check the literature to obtain reasonable estimates for the correct binding distance.

Regards,
Daniele.