Author Topic: Gold nanoparticle coupled with graphene  (Read 934 times)

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Offline ft.nima

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Gold nanoparticle coupled with graphene
« on: May 27, 2017, 08:17 »
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
« Last Edit: May 27, 2017, 08:58 by ft.nima »

Offline berna

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Re: Gold nanoparticle coupled with graphene
« Reply #1 on: May 27, 2017, 10:44 »
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.

Offline Anders Blom

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Re: Gold nanoparticle coupled with graphene
« Reply #2 on: May 28, 2017, 07:31 »
Or better yet, making them a "rigid body", that way they stay together in the desired shape, however the entire nanoparticle can move.

Offline ft.nima

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Re: Gold nanoparticle coupled with graphene
« Reply #3 on: May 29, 2017, 11:42 »
Dear Berna
How can I fixed them?I will be Thankful If you explain

Offline berna

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Re: Gold nanoparticle coupled with graphene
« Reply #4 on: May 29, 2017, 19:37 »
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)


Offline berna

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Re: Gold nanoparticle coupled with graphene
« Reply #5 on: May 29, 2017, 19:38 »
Step 3- Send the structure to scrip generator (step3.png)

Offline berna

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Re: Gold nanoparticle coupled with graphene
« Reply #6 on: May 29, 2017, 19:40 »
Step 4- OptimizeGeometry ---> Atomic Constraint Editor (step4.png)
(Sorry, all files are too large to send one post)

Offline ft.nima

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Re: Gold nanoparticle coupled with graphene
« Reply #7 on: May 31, 2017, 18:33 »
 Dear berna and Anders blom
Thank you so much
« Last Edit: May 31, 2017, 18:41 by ft.nima »