Messages

1

General Questions and Answers / Re: problem in creating TiO2 nanotube from (101) monolayer

« on: August 26, 2016, 15:03 »

Dear Anders Blom,
Thank you so much!
That is working well.
Just two questions:
1- How should the axes be oriented in the case of (n,m) nanotubes?
2- Is there any standard to select the appropriate atoms for wrapping and making nanotube?
Again thank you!
Regards,
Mohaddeseh

2

General Questions and Answers / problem in creating TiO2 nanotube from (101) monolayer

« on: August 23, 2016, 10:22 »

Dear users,
I am trying to make TiO2 nanotube from (101) monolayer as well as (001) one.
I did the following steps to make TiO2 nanotube from (101) monolayer.
1- File ---> add ---> from database ---> Anatase
2- Bulk tools ---> supercell ---> conventional ---> transform
3- Builders ---> surface (Cleave) ---> h=1, k=0, l=1 ---> nothing changed ---> non periodic and normal (thickness=1 layer, top vaccum=0 layer) ---> finish
* the periodic and normal (electrode) is disabled.
4- Bulk tools ---> repeat ---> A=10, B=1, C=1
5- Bulk tools ---> swap axes ---> A<--->B ---> X<--->Y
6- Bulk tools ---> swap axes ---> C<--->A ---> Z<--->X
7- Bulk tools ---> lattice parameters ---> put the x value greater than y value
8- Coordinate tools ---> center ---> apply
9- Coordinate tools ---> Tube wrapper
10- Bulk tools ---> repeat ---> A=1, B=1, C=3
However, the output is different from those in the papers.
In the case of step 4 as I changed (A=1, B=10, C=1), I ignored step 5 and just did step 6.
I also followed the manual and those posted before, still I have problem.
Any comments would be appreciated.