Solution LAB3 CNT

• 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