| Authors | M. Hamadanian-Z. Tavangar-B. Noori |
|---|---|
| Journal | Journal of Molecular Structure |
| Paper Type | Full Paper |
| Published At | 2014 |
| Journal Grade | ISI |
| Journal Type | Typographic |
| Journal Country | Iran, Islamic Republic Of |
Abstract
We have investigated the electronic and structural properties of (10, 0) zigzag single-walled carbon nanotubes (SWCNT) which have adsorbed different alkali metals (X: Li, Na, K, and Cs) and the hydrogen atom by using Density Functional Theory (DFT). It was discovered that among the alkali elements, Li atoms form the strongest bond with SWCNT. In addition, a significant shift was observed in the electronic state of alkali-adsorbed SWCNT compared to pristine SWCNT. Finally, it was proposed that due to showing excellent electronic structure, these modified nanotubes can be applied in new electronic devices, such as transistors, and field emission displays.