Author Topic: Nanorod in Quantumwise-ATK  (Read 66 times)

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Offline abhishek77492652

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Nanorod in Quantumwise-ATK
« on: June 8, 2019, 12:51 »
Dear Quantumwise team,
How to make the nanorod configuration of any material in quantumwise-ATK?

Thanks
« Last Edit: June 10, 2019, 06:18 by abhishek77492652 »

Offline Petr Khomyakov

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Re: Nanorod in Quantumwise-ATK
« Reply #1 on: June 11, 2019, 11:33 »
What version of QuantumATK are you using? In principle, you must be able to use the Nanowire plugin to build nanowires/nanorods in the Builder, at least for cubic cells.

Otherwise, one needs to creative and, e.g., cleave a crystal structure in the crystallographic direction (and perhaps choosing proper in-plane lattice vectors) that is aligned with the nanowire axis. One then has to shape a nanowire of interest by manually cutting off the nanowire edges in the Builder, which can be done by selecting and deleting certain groups of atoms to make vacuum padding around the nanowire/nanorod.
« Last Edit: June 11, 2019, 11:50 by Petr Khomyakov »

Offline abhishek77492652

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Re: Nanorod in Quantumwise-ATK
« Reply #2 on: June 12, 2019, 11:51 »
Dear Sir,
First of all thanks for your reply. Right now I am using the 2017 version of the Quantum-ATK.

Thanks

Offline Petr Khomyakov

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Re: Nanorod in Quantumwise-ATK
« Reply #3 on: June 14, 2019, 14:05 »
Nanowire plugin is available for 2017. For non-cubic crystals, you may try the procedure described in my previous post.