QuantumATK Forum
QuantumATK => Plugin Development => Topic started by: ft.nima on May 27, 2017, 08:17
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Hello
Dear all,
I want to simulate optical properties of graphene coupled with gold nanoparticles.How can I build gold nanoparticles on graphene surface structure?I build Gold nanoparticle,then i put it on graphene and when i optimize this structure,gold nanoparticle atoms diffuse on graphene.I mean it lose nanoparticles shape.
Thank you very much for your time and kind help
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Hi. You can tag gold atoms. Then you should look constraint editor options in geometry optimization plugin. You will see tagged atoms. Fixing these atoms is a solutions.
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Or better yet, making them a "rigid body", that way they stay together in the desired shape, however the entire nanoparticle can move.
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Dear Berna
How can I fixed them?I will be Thankful If you explain
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Hi. I hope I could help you. My structure has no sense but an example.
Step 1- Create your structure (step1.png)
Step 2- Select gold atoms and tag them by selection tools (step2.png)
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Step 3- Send the structure to scrip generator (step3.png)
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Step 4- OptimizeGeometry ---> Atomic Constraint Editor (step4.png)
(Sorry, all files are too large to send one post)
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Dear berna and Anders blom
Thank you so much