Abstract
Using ab initio density functional simulations, we investigate the localization of energy states and the changes of the electronic structures in pristine and Cs-doped cap and stem (5, 5) nanotubes. Although the pristine capped structure has a semiconducting character, the doped capped structures are metallic. For the (5, 5) stem, the dangling bonds created as a result of Cs collisions result in generation of extra states within the pseudogap, such that the density of states at Fermi energy is increased. The localization of the states near the Fermi energy at the cap, and the reduction of the work functions of Cs-doped capped structures make them suitable for field emission.
Original language | English |
---|---|
Pages (from-to) | 152-158 |
Number of pages | 7 |
Journal | Computational Materials Science |
Volume | 36 |
Issue number | 1-2 |
DOIs | |
Publication status | Published - 2006 May 1 |
Keywords
- Adsorption
- Carbon nanotube
- Cesium
- Field emission
ASJC Scopus subject areas
- Computer Science(all)
- Chemistry(all)
- Materials Science(all)
- Mechanics of Materials
- Physics and Astronomy(all)
- Computational Mathematics