Triplet absorption in carbon nanotubes: a TD-DFT study
Materials Science
2015-06-25 v1 Soft Condensed Matter
Abstract
We predict properties of triplet excited states in single-walled carbon nanotubes (CNTs) using a time-dependent density-functional theory (TD-DFT). We show that the lowest triplet state energy in CNTs to be about 0.2-0.3 eV lower than the lowest singlet states. Like in -conjugated polymers, the lowest CNT triplets are spatially localized. These states show strong optical absorption at about 0.5-0.6 eV to the higher lying delocalized triplet states. These results demonstrate striking similarity of the electronic features between CNTs and -conjugated polymers and provide explicit guidelines for spectroscopic detection of CNT triplet states.
Cite
@article{arxiv.cond-mat/0702321,
title = {Triplet absorption in carbon nanotubes: a TD-DFT study},
author = {Sergei Tretiak},
journal= {arXiv preprint arXiv:cond-mat/0702321},
year = {2015}
}