Abstract
We extend the time-dependent density functional formalism to study the microscopic response of defective nanotubes to electronic excitations. We find the lifetime of electronic excitations in these nanostructures to be several orders of magnitude longer than in solids, necessitating the use of excited-state molecular dynamics to correctly describe the atomic motion. We find that electronically excited nanotubes with monatomic vacancies show an unexpected self-healing ability, which is intimately linked to their nanometer size.
| Original language | English |
|---|---|
| Pages (from-to) | 209-213 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 392 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - Jul 1 2004 |
| Externally published | Yes |
Funding
We acknowledge the use of the NEC SX4 system at NEC Tsukuba Laboratories, the NEC SX5 system at National Institute of Materials Science, and the NEC SX5 system at NEC Fuchu Plants, where a part of the present computations have been performed. This work was performed under the management of the Frontier Carbon Technology supported by NEDO. D.T. and M.Y. acknowledge partial support by NSF-NIRT grant DMR-0103587. A.R. was supported by the European Community research and training network COMELCAN (HPRN-CT-2000- 00128), MCyT of Spain Grant MAT2001-09, and Basque Country University.
| Funders | Funder number |
|---|---|
| European Community research and training network COMELCAN | MAT2001-09, HPRN-CT-2000- 00128 |
| NSF-NIRT | DMR-0103587 |
| New Energy and Industrial Technology Development Organization | |
| Euskal Herriko Unibertsitatea |