Make a heterostructure or interface using Vesta - pt. 1
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- Опубликовано: 11 сен 2024
- In this video, we make a heterostructure between the Au(111) surface and a NO molecule. This video makes use of technique such as cutting of surface using Vesta as well as adding vacuum using Vesta. For a more in-depth discussion of these points, please see the links below.
Links:
Slab cutting using Vesta for Au: • Slab Cutting using Ves...
Adding Vacuum using Vesta: • Supercell construction...
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Very nice way to approach..good for learning
Thank you!!
*Please do some surface calculations of these 111 exposed heterostructure cells using Quantum Espresso in the future videos.*
you saved my life. Thanks a lot
Do you have another video that shows different positions of organic molecule , for example hollow position, .. etc
I don’t, maybe in the future though. You could just change the coordinates of the molecule in the vasp file
Thank you very much for these videos. Could you please prepare a video to prepare graphene oxide structure? with different types of oxygen functional groups?
Hi, sorry for the late reply. Can you please show me the system? Maybe a reference
Fine video as usual.
Thanks Pedro!
Thank you
Sir, is this the ''surface adhesion'' species on a crystal? species or compounds that stick to the surface by adhesion?
@Nickel and Copper
Do you have input file for QE ?
Very helpful sir, can you please tell me how to use Graphene as a substrate on CdS
Therefore, we can use vesta to replace material studio right?
I used the same structure of Au(111) that I cut using your other video, and now I try to transform to 3*3*3 the cell gets bigger the space does NOT populate with Au atoms! Please help!!
Dear,
Can Vesta read a text file; like lammps data file format? if the answer is in negative can you help me figuring out how a laamps dara file type (text file) can be imported in VESTA? TIA
How did you decide to place the Nitrogen atom 1 Angstrom above the surface? Can we take the distance between the surface and any other diatomic gas to be 1 Angstrom?
It was just a random guess based on intuition. You should do a geometry relaxation after making a new system anyways, which will optimize the positions of all the atoms to minimum energy
Nice Video...Thank you so much...Can you make a video about the heterostructure of Silicon and strontium titanate?
Hi thanks for the comment. I would need to know the crystal structure and faces that should touch. Ex. Is the interface between 111 surface of silicon and 001 surface of strontium titanate ?
@@nickelandcopper5636 001 surface of silicon and 111 surface of STO
Thanks. I’ll check to see if it’s possible. Well, it will always be possible, but the cell sizes may need to be enormous. By possible I mean to be able to be made using small supercells of each type
Can you please tell me the space groups of each crystal
@@nickelandcopper5636 for STO.. Pm-3m.
Silicon Fd-3m
Thanks ❤️❤️❤️
I have a question regarding 2D materials like MoTe2 or WSe2, let's suppose that i have prepared a monolayer of WSe2 using VETSA with a unit cell of 4x4x1, how can i add vacuum to that unit cell? do i need to take periodic boundary conditions into account before using the coordinates and cell parameters into other electronic structure calculation procedures? Thank You!
Jaafar Mehrez i have a video where I add vacuum to a WSe2 monolayer. Use that structure and expand it to make the 4x4x1
Dear sir,
Thanks, can we use this file for vasp execution?
Hi Shah, yes. Any electronic structure software package that takes atomic position coordinates as an input.
Kindly build a molecule surface interface using vesta
I apologize for the very late reply. Please suggest a molecule surface interface
thanks again