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Welcome to Virtual NanoLab
My name is Nanna and in this video I will show you how to make molybdenum disulfide
nanotube
using Virtual NanoLab from QuantumWise.
Building in carbon nanotube in Virtual NanoLab is more or less trivial
because there is already a dedicated plugin for it, you
but what if you want something more complicated
like a molybdenum disulfide nanotube?
For this QuantumWise has developed a new tool called the Tubewrapper.
In this video i will show you how to create a zigzagged molybdenum disulfide
nanotube.
But the receipt can be easily be adapted for other transition metal-sulfide
structures.
Please check our scientific references in the description of this video.
Now let's get started.
Open Virtual NanoLab.
Open the AddOn Manager. Find it under Help in the menubar. them to help in the menu bar
Scroll down to find the Tubewrapper
and install it.
Be aware that you might have to restart Virtual NanoLab in order to use
the Tubewrapper
Open the Builder.
Go to Stash.
Add From Database
and locate
molybdenite
and add it to the Stash.
First you will have to delete the layer to the right.
Use the mouse to select and delete the three atoms
to the right in the cell.
This leaves a single layer molybdenite.
The cell is a hexagonal cell.
But to make the tube it is necessary to have a orthorhombic
supercell to work with.
Therefore
open Bulk Tools.
Find Supercell.
and change A'
Change the value of a to 2
and b to 1.
Click Transform.
You now have the orthorhombic supercell.
In order to be able to make the supercell into a tube it is necessary to
repeat the structure.
To do this Open Bulk Tools
and choose Repeat.
Repeat some decent number like 20.
The new size of the system in the repeated direction,
will directly determine the circumference of the tube. friends but u
For now I will repeat twenty times in B.
Click Apply.
Next, Open Bulk Tools>
Lattice Parameters.
Choose to keep Cartesian coordinates.
Then change the first cell vector A so that the size of the cell in A is at least as large
as in B,y
like 65.
Click Enter.
Now open Coordinate Tools>
Center
and center the system,
but only in the A direction,
and click Apply.
By now it can be necessary to center the view.
Do this by clicking Ctrl+R.
Finally find the plugin, that you just installed.
You find the Tubewrapper
among
the Coordinate Tools.
You must choose
360 degrees for a fully wrapped tube,
but in fact you can choose any angle you would like. Remember to press Apply,
because what you see before you do that is only a preview. Now it's a good idea
to ajust the cell size
and then centerthe system in A and B
Do this using the Lattice Parameters,
that you found under Bulk Tools.
Change the value of a,x
to, for example, 40,
and do the same in B,y.
Finally go back to Coordinate Tools>
Center.
and tick B and C,
and click Apply.
And there you have the
molybdenum disulfide nanotube
that you can now use to perform calculations on, just as easily lesions on justice easily as uncommon
as on carbon nanotubes.
I hope you found this video helpful.
Thank you for watching!