slides (pdf)
slides (pdf)
slides (pdf)
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
Minimal basis set used (SZ); I did a separate calculation for an isolated CNT<br />
(3,3) and obtained a band gap of 1.76 eV (SZ) and 1.49 eV (DZP). Armchair<br />
CNTs are metallic; to close the gap we need kpts in the z-direction.