QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Trung Phuc on October 12, 2017, 17:36
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Hello administrators!
I am a new user of quantumwise. After reviewing your previous posts about how to create penta-graphene. I tried to make penta-graphene ribbon like this paper (attached below). Personally, I think my outcome (attached below) looks not bad. However, I had 2 problems:
+ Could not passivate one carbon atom with one hydrogen atom.
+ Could not repeat this unit cell to obtain a penta-graphene ribbon.
Thank you so much for your attention!
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Dear Trung Punc,
please attach also the ATK Python script with the structure you have built. Makes it easier to help you...
- Jess
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Hi Jess!
Thank you for your suggestion. Here is my structure. I tried to color it to make it easier to see but the color disappeared after saving.
I look forward to see your advice.
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1) You should use the recipe on https://quantumwise.com/forum/index.php?topic=5329.msg23011#msg23011 (https://quantumwise.com/forum/index.php?topic=5329.msg23011#msg23011) to first create penta-graphene, then remove the appropriate C atoms to create ribbon without repeating the cell.
2) Use the Coordinate Tools --> Custom Passivator with SP2 hybridization to passivate with only 1 H atom.
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You should probably also swap a few axes to align the ribbon along C.
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Thank you so much, Jess!
Your advice is very helpful to me. In addition, your other answers in this forum are so great. Keep doing your job well. I will practice more and more.
You spent a lot of time helping me. Hope you be healthy and happy.
All the bests,
Phuc
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Thanks very much!