Hi, thanks for you clear and helpful video, I just have question regarding the new position of the unit cell after construction. where I can find them ? I can see that you displayed them in the blue screen but don't know where you find them?
Hallo Admin, Thank you for your videos. Nice description on surface reconstruction. I have an question. the final 110 surface has orthogonal basis sets ( i.e. a is pendicular to b etc) what would you for other surface, for example 111 surface of TiO2 rutile. i have tried many times but very difficult to find orthogonal sets. orthogonal sets make thing easier. for example making interface with other surfaces. so i am eager to know tatics behind making such sets
Dear Sir, my TiO2 catalyst has 2 phases (rutile and anatase). Is it possible to draw both in one structure? If possible then kindly guide me how to draw.
Hi. Thanks a lot for this great tutorial!! I am trying to do some oxygen evolution calculation over rutile (110) face and this video really helps a lot!! But in order to calculate the adsorption energy I'll need to have a coordinative unsaturated site (CUS), which is specifically supposed to be the top center Ti atom in this example, and to do this I have to remove the top lattice oxygen. I tried to directly delete it in the vasp file but I also lost an oxygen within the lattice (they're essentially one oxygen, labelled as O3 in my VESTA). I'ld like to ask how I can remove the top oxygen and expose the Ti site but keeping the lattice oxygen? Thanks!
Hi thanks for the nice comment. I supposed you want a surface larger than 1 unit cell. More like a 2x2 surface at the minimum, right? If you have the CUS on a single unit cell model, then you will have an array of repeating CUS type unit cells. I imagine what you want is a single CUS in an infinite array of non CUS surfaces. If this is correct, you need to take the 110 surface I made in this video and make a slab model. Then make the CUS on the center of that. Is this correct? If so, I think I can help you
@@nickelandcopper5636 Brilliant and thank you so much! I tried this file and it worked!!! You're right and I'll at least use a 2*1 surface. I'd definitely appreciate it if you could teach me how to do this (to only have CUS at surface and at some certain points). At the same time I am also interested in the case with an array of CUS on the top (since I want to consider dual-site mechanism and I saw some papers doing calculation based on a "CUS surface" too). Would you please teach me how to do this as well : ) Thank you a ton!!!
Sure. I’m really busy right now though, but I’ll add it to my list. Are you sure this looks ok? Also double check that this is the 110 surface. It forgot which of the surfaces was the 110 in the 110 exposed surface unit cell. I think I got it right tho, but still double check
@@nickelandcopper5636 Thanks! I think this is (110) face. For real calculation I'd like the slab to be a bit thicker but that might be relatively trivial. Looking forward to your tutorial and stay safe!
![VESTA Software - ZrO2 [111] Slab Model with Vacuum tutorial](http://i.ytimg.com/vi/2x5E-vboVxc/mqdefault.jpg)
Thank you! This channel is fantastic and has helped me countless times.
Hi, thanks for you clear and helpful video, I just have question regarding the new position of the unit cell after construction. where I can find them ? I can see that you displayed them in the blue screen but don't know where you find them?
Hallo Admin,
Thank you for your videos.
Nice description on surface reconstruction. I have an question. the final 110 surface has orthogonal basis sets ( i.e. a is pendicular to b etc)
what would you for other surface, for example 111 surface of TiO2 rutile. i have tried many times but very difficult to find orthogonal sets.
orthogonal sets make thing easier. for example making interface with other surfaces. so i am eager to know tatics behind making such sets
Hi - I am not so sure what you mean. Do you mean what planes are orthogonal to the 111 plane?
Hi Sir '
can you make a video on LiFePO4 surfaces like 100, 010, 100, 110, 111, 201, 011 ? I have no idea how to make it for LiFePO4
very nice structure
Thank you for your videos, is there a tutorial for the 101 face of anatase TiO2
Thanks for you videos, I want to make (100)slab for symmetric doping (not one sided slab), how it created? Please make video. Thanks
Do you use the left-hand rule for determining the axes O-a O-b and O-c of the (110) plane?
Thanks for your efforts. Kindly make a tutorial on Far software. How to install and use Far?
Hi - maybe in the near future I will. Thanks for the suggestion
Dear Sir, my TiO2 catalyst has 2 phases (rutile and anatase). Is it possible to draw both in one structure? If possible then kindly guide me how to draw.
Hi. Thanks a lot for this great tutorial!! I am trying to do some oxygen evolution calculation over rutile (110) face and this video really helps a lot!! But in order to calculate the adsorption energy I'll need to have a coordinative unsaturated site (CUS), which is specifically supposed to be the top center Ti atom in this example, and to do this I have to remove the top lattice oxygen. I tried to directly delete it in the vasp file but I also lost an oxygen within the lattice (they're essentially one oxygen, labelled as O3 in my VESTA). I'ld like to ask how I can remove the top oxygen and expose the Ti site but keeping the lattice oxygen? Thanks!
Hi thanks for the nice comment. I supposed you want a surface larger than 1 unit cell. More like a 2x2 surface at the minimum, right? If you have the CUS on a single unit cell model, then you will have an array of repeating CUS type unit cells. I imagine what you want is a single CUS in an infinite array of non CUS surfaces. If this is correct, you need to take the 110 surface I made in this video and make a slab model. Then make the CUS on the center of that. Is this correct? If so, I think I can help you
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@@nickelandcopper5636 Brilliant and thank you so much! I tried this file and it worked!!! You're right and I'll at least use a 2*1 surface. I'd definitely appreciate it if you could teach me how to do this (to only have CUS at surface and at some certain points). At the same time I am also interested in the case with an array of CUS on the top (since I want to consider dual-site mechanism and I saw some papers doing calculation based on a "CUS surface" too). Would you please teach me how to do this as well : ) Thank you a ton!!!
Sure. I’m really busy right now though, but I’ll add it to my list. Are you sure this looks ok? Also double check that this is the 110 surface. It forgot which of the surfaces was the 110 in the 110 exposed surface unit cell. I think I got it right tho, but still double check
@@nickelandcopper5636 Thanks! I think this is (110) face. For real calculation I'd like the slab to be a bit thicker but that might be relatively trivial. Looking forward to your tutorial and stay safe!