QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sattars on June 29, 2023, 12:55

Title: Building Nanowire
Post by: sattars on June 29, 2023, 12:55

Dear ATK Users,

I want to construct pentagonal nanowires; I tried to use Nanowires utility in Builders section but despite taking several different values of surface energy in 100 or 111 direction, I couldn't find any value where a pentagonal nanowire is possible to construct. Others (hexagonal or rectangular) are of course possible.
May I ask if there is something fundamentally important needs to be considered in unitcell for building pentagonal nanowires?
Thanks in advance.

Title: Re: Building Nanowire
Post by: Anders Blom on June 30, 2023, 20:24

You probably need a more manual approach to this, by just creating a large, say round, nanowire in the right direction, and then by hand removing planes to create the pentagonal shape.

I suppose the images in these papers can be helpful:
https://arxiv.org/abs/cond-mat/0205313
DOI: 10.1103/PhysRevB.69.115426
DOI: 10.1103/PhysRevB.80.115334

Title: Re: Building Nanowire
Post by: sattars on August 1, 2023, 14:53

Thanks for the response.
I tried a lot but it seems very tricky.
For SnTe as an example, a nanowire in 111 direction is a hexagon (not of round shape) and I don't understand how to remove planes.
Can you elaborate a little more on what will be the starting point?
 

Title: Re: Building Nanowire
Post by: Anders Blom on August 3, 2023, 20:33

You can make it round(ish) by using the circle select tool, centered at the centered of the nanowire. Then use Ctrl+I to invert the selection and delete the atoms outside the circle.