Solution LAB3 CNT: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| Line 3: | Line 3: | ||
*go to CNT generator http://turin.nss.udel.edu/research/tubegenonline.html | *go to CNT generator http://turin.nss.udel.edu/research/tubegenonline.html | ||
*For simplicity set the | *For simplicity set the crystal cell as cubic | ||
*Choose a format with PBC (e.g. PDB with PBC). Note that the units are in Angstrom. | *Choose a format with PBC (e.g. PDB with PBC). Note that the units are in Angstrom. | ||
* | *In building the input file: Note the tube axis is along z. | ||
Note the tube axis is along z. | |||
Suggestions: (Use ibrav=8, set an arbitrary amount of vacuum, and set cilldm(3)=c/a) | Suggestions: (Use ibrav=8, set an arbitrary amount of vacuum, and set cilldm(3)=c/a) | ||
*Visualize the structure using xcrysden | *Visualize the structure using xcrysden | ||
Revision as of 16:58, 1 April 2021
- Back to the previous page: Electronic properties of 2D and 1D systems#Exercise 3: A small Carbon nanotube (CNT)
In order to build the cell we can use a CNT generator, several options available:
- go to CNT generator http://turin.nss.udel.edu/research/tubegenonline.html
- For simplicity set the crystal cell as cubic
- Choose a format with PBC (e.g. PDB with PBC). Note that the units are in Angstrom.
- In building the input file: Note the tube axis is along z.
Suggestions: (Use ibrav=8, set an arbitrary amount of vacuum, and set cilldm(3)=c/a)
- Visualize the structure using xcrysden