VESTA Software - Rutile TiO2 [110] Surface Reconstruction

in this video, we transform the rutile TiO2 unit cell such that the [110] face is now an exposed face.

[kevinsweeney]

Thank you! This channel is fantastic and has helped me countless times.

[dr.raieda.s.al-hamadany]

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?

[MuthuVphysics]

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

[mennasardina]

Thank you for your videos, is there a tutorial for the 101 face of anatase TiO2

[rahulkumar-zxli]

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

[ГулбануКаптагай-сш]

Thanks for you videos, I want to make (100)slab for symmetric doping (not one sided slab), how it created? Please make video. Thanks

[nisarmuhammad]

Thanks for your efforts. Kindly make a tutorial on Far software. How to install and use Far?

[shibghatullahmuhammady]

Do you use the left-hand rule for determining the axes O-a O-b and O-c of the (110) plane?

[ayyubrana]

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.

[hengdong]

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!