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QuantumATK => General Questions and Answers => Topic started by: artingchen on April 28, 2010, 08:22

Title: how to build the doped single wall carbon nanotubes?
Post by: artingchen on April 28, 2010, 08:22

Hi, everbody,
 I want to build doped single wall carbon nanotubes using the VNL, but I don't know how to build it. anyone can show me the details? please help me! thank you! :)

Title: Re: how to build the doped single wall carbon nanotubes?
Post by: zh on April 28, 2010, 10:40

1). Use the Nanotube Grower to create a SWCNT you are interested in; and export the script file.
2). Edit the script file, select one of carbon atoms and replace it with the dopant atom.

Title: Re: how to build the doped single wall carbon nanotubes?
Post by: artingchen on April 28, 2010, 13:53

thank you for replying, I know this way, but the question is that how can I build the supercell of doped carbon nanotubes. using the Nanotube grower only produce periodic cell of carbon nanotubes. how can I build the supercell of doped carbon nanotubes? I mean, building the non-preriodic doped carbon nanotubes with hundereds of atoms.

Title: Re: how to build the doped single wall carbon nanotubes?
Post by: zdhlover on April 28, 2010, 14:38

1). Use the Nanotube Grower to create a SWCNT you are interested in; then drag it into the Bulk Builder;
2).then you can make the supercell use the Repetition in Bulk Builder;
3).then you can choose any one of those atoms and choose the choice of Disply selected atoms only in the left panel in the Bulk Builder;
4), then you can  substitute the atom in the Basis of the Element to any element you want to

Title: Re: how to build the doped single wall carbon nanotubes?
Post by: artingchen on April 28, 2010, 15:14

thank you very much ! I will try it! :)

Title: Re: how to build the doped single wall carbon nanotubes?
Post by: zh on April 29, 2010, 04:15

Another way:
1) use an online free tool (http://www.ugr.es/~gmdm/contub.htm (http://www.ugr.es/~gmdm/contub.htm))to create a CNT you want, and export the atomic coordinates into a xyz file;
2) load this xyz file with the VNL, and then edit it with the Molecular Builder to introduce the dopant.

Title: Re: how to build the doped single wall carbon nanotubes?
Post by: artingchen on April 29, 2010, 06:47

many thanks for helping me ! you are all kind people! :)