VESTA Software - Rutile TiO2 [110] Surface Reconstruction

  Рет қаралды 7,660

Nickel and Copper

Nickel and Copper

Күн бұрын

Пікірлер: 25
@kevinsweeney2809
@kevinsweeney2809 2 жыл бұрын
Thank you! This channel is fantastic and has helped me countless times.
@RajeshChitara-r4s
@RajeshChitara-r4s 2 ай бұрын
thank you sir can you show result of this phase band and DOS
@dr.raieda.s.al-hamadany7173
@dr.raieda.s.al-hamadany7173 2 жыл бұрын
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?
@dhirsingnaik5888
@dhirsingnaik5888 4 жыл бұрын
very nice structure
@MuthuVphysics
@MuthuVphysics 4 жыл бұрын
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
@nickelandcopper5636
@nickelandcopper5636 4 жыл бұрын
Hi - I am not so sure what you mean. Do you mean what planes are orthogonal to the 111 plane?
@mennasardina9016
@mennasardina9016 4 жыл бұрын
Thank you for your videos, is there a tutorial for the 101 face of anatase TiO2
@nisarmuhammad313
@nisarmuhammad313 4 жыл бұрын
Thanks for your efforts. Kindly make a tutorial on Far software. How to install and use Far?
@nickelandcopper5636
@nickelandcopper5636 4 жыл бұрын
Hi - maybe in the near future I will. Thanks for the suggestion
@ГулбануКаптагай-с9ш
@ГулбануКаптагай-с9ш 4 жыл бұрын
Thanks for you videos, I want to make (100)slab for symmetric doping (not one sided slab), how it created? Please make video. Thanks
@shibghatullahmuhammady714
@shibghatullahmuhammady714 4 жыл бұрын
Do you use the left-hand rule for determining the axes O-a O-b and O-c of the (110) plane?
@rahulkumar-zx7li
@rahulkumar-zx7li 2 жыл бұрын
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
@hengdong7445
@hengdong7445 4 жыл бұрын
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!
@nickelandcopper5636
@nickelandcopper5636 4 жыл бұрын
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
@nickelandcopper5636 4 жыл бұрын
Ti2 O4 1.0 5.9835133553 0.0000000000 0.0000000000 0.0000000000 13.0299339294 0.0000000000 0.0000000000 0.0000000000 21.5149669647 Ti O 24 47 Cartesian 5.983513 0.000000 0.000000 5.983513 0.000000 6.514967 5.983513 6.514967 0.000000 5.983513 6.514967 6.514967 2.991757 0.000000 0.000000 2.991757 0.000000 6.514967 2.991757 6.514967 0.000000 2.991757 6.514967 6.514967 5.983513 3.257483 3.257483 5.983513 9.772450 3.257483 2.991757 3.257483 3.257483 2.991757 9.772450 3.257483 1.495878 0.000000 3.257483 1.495878 6.514967 3.257483 4.487635 0.000000 3.257483 4.487635 6.514967 3.257483 1.495878 3.257483 0.000000 1.495878 3.257483 6.514967 1.495878 9.772450 0.000000 1.495878 9.772450 6.514967 4.487635 3.257483 0.000000 4.487635 3.257483 6.514967 4.487635 9.772450 0.000000 4.487635 9.772450 6.514967 5.983513 0.000000 4.531329 5.983513 6.514967 4.531329 2.991757 0.000000 4.531329 2.991757 6.514967 4.531329 5.983513 3.257483 1.273845 5.983513 9.772450 1.273845 2.991757 3.257483 1.273845 2.991757 9.772450 1.273845 5.983513 0.000000 1.983638 5.983513 6.514967 1.983638 2.991757 0.000000 1.983638 2.991757 6.514967 1.983638 5.983513 3.257483 5.241121 5.983513 9.772450 5.241121 2.991757 3.257483 5.241121 2.991757 9.772450 5.241121 1.495878 1.983638 3.257483 1.495878 8.498605 3.257483 4.487635 1.983638 3.257483 4.487635 8.498605 3.257483 1.495878 5.241121 0.000000 1.495878 5.241121 6.514967 1.495878 11.756087 0.000000 1.495878 11.756087 6.514967 4.487635 5.241121 0.000000 4.487635 5.241121 6.514967 4.487635 11.756087 0.000000 4.487635 11.756087 6.514967 1.495878 4.531329 3.257483 1.495878 11.046297 3.257483 4.487635 4.531329 3.257483 4.487635 11.046297 3.257483 1.495878 1.273845 0.000000 1.495878 1.273845 6.514967 1.495878 7.788813 0.000000 1.495878 7.788813 6.514967 4.487635 1.273845 0.000000 4.487635 1.273845 6.514967 4.487635 7.788813 0.000000 4.487635 7.788813 6.514967 5.983513 0.000000 8.498605 5.983513 6.514967 8.498605 2.991757 0.000000 8.498605 2.991757 3.257483 7.788813 2.991757 9.772450 7.788813 5.983513 3.257483 7.788813 5.983513 9.772450 7.788813
@hengdong7445
@hengdong7445 4 жыл бұрын
@@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!!!
@nickelandcopper5636
@nickelandcopper5636 4 жыл бұрын
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
@hengdong7445
@hengdong7445 4 жыл бұрын
@@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!
@ayyubrana981
@ayyubrana981 3 жыл бұрын
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.
@duafatima6283
@duafatima6283 Ай бұрын
Hi sir, I want to make a sheet of titanium oxide like graphene sheets, i ahev structue of it but i dont know how t o turn it in a sheet. Can you pleasehelp me with it?
@duafatima6283
@duafatima6283 Ай бұрын
10 by 10 sheet i meant
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