Solution LAB3 CNT: Difference between revisions
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In order to build the cell we can use a CNT generator, several options available: | In order to build the cell we can use a CNT generator, several options available: | ||
*go to http://turin.nss.udel.edu/research/tubegenonline.html | *go to CNT generator http://turin.nss.udel.edu/research/tubegenonline.html | ||
*For simplicity set the crustal cell as cubic | |||
*Choose a format with PBC (e.g. PDB with PBC). Note that the units are in Angstrom. | |||
*Build 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 | |||
Revision as of 16:57, 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 crustal cell as cubic
- Choose a format with PBC (e.g. PDB with PBC). Note that the units are in Angstrom.
- Build 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