Messages

1

General Questions and Answers / Re: Building Nanowire

« 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?
 

2

General Questions and Answers / Building Nanowire

« 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.

3

General Questions and Answers / Re: ThermoChemistry Analyzer

« on: February 13, 2023, 09:53 »

Anyone have suggestions on this?

4

General Questions and Answers / ThermoChemistry Analyzer

« on: February 9, 2023, 12:17 »

Dear ATK Users,
I want to use ThermoChemistry Analyzer to study the following reversible reaction: 2L means Bilayer, <----> stands for reversible reaction

2L MoSe2 (solid) + Te (gas) <----> 2L MoTe2 (solid) + Se (gas)

I build 2L MoSe2/MoTe2 (solid) and used "Calculate CrystalThermoChemistry" template and added the output to database.
I want to ask few things:
1> When adding them to thermochemistry database, how to use the option of multiplier? 2L MoSe2 have 6 atoms, is it 1/2 that will be used or 1/1?
2> I do not understand how to take Se/Te as gas molecule? I took only one Se or Te atom in a box and treat it as a solid but it didn't work, and perhaps phonon calculation give some error.
3> Assuming the reversible reaction is occurring at 673 K and 110 mTorr , how can I adjust the pressure and temperature in the reactants and products of solids or gas? Is it the same pressure used for both reactant and products?
Your input will be highly appreciated.
Thanks,