QuantumATK Forum

QuantumATK => Plugin Development => Topic started by: ft.nima on May 27, 2017, 08:17

Title: Gold nanoparticle coupled with graphene
Post by: ft.nima 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

Title: Re: Gold nanoparticle coupled with graphene
Post by: berna 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.

Title: Re: Gold nanoparticle coupled with graphene
Post by: Anders Blom 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.

Title: Re: Gold nanoparticle coupled with graphene
Post by: ft.nima on May 29, 2017, 11:42

Dear Berna
How can I fixed them?I will be Thankful If you explain

Title: Re: Gold nanoparticle coupled with graphene
Post by: berna 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)

Title: Re: Gold nanoparticle coupled with graphene
Post by: berna on May 29, 2017, 19:38

Step 3- Send the structure to scrip generator (step3.png)

Title: Re: Gold nanoparticle coupled with graphene
Post by: berna on May 29, 2017, 19:40

Step 4- OptimizeGeometry ---> Atomic Constraint Editor (step4.png)
(Sorry, all files are too large to send one post)

Title: Re: Gold nanoparticle coupled with graphene
Post by: ft.nima on May 31, 2017, 18:33

 Dear berna and Anders blom
Thank you so much