Ab Initio Time-Domain Study of the Triplet State in a Semiconducting Carbon Nanotube: Intersystem Crossing, Phosphorescence Time, and Line Width.

Motivated by recent experiments ( J. Am. Chem. Soc. 2011, 133, 17156), we used nonadiabatic (NA) molecular dynamics implemented within ab initio time-domain density functional theory to investigate the evolution of the excited electronic singlet and triplet states in the (6,4) carbon nanotube (CNT)....

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Publicado en:	Journal of the American Chemical Society Vol. 134; no. 38; pp. 15648 - 15652
Autores principales:	Habenicht, Bradley F., Prezhdo, Oleg V.
Formato:	Artículo
Publicado:	American Chemical Society 9/26/2012
Materias:	Time-domain analysis Electric properties of carbon nanotubes Semiconductors Phosphorescence Density functionals Spin-orbit interactions
Acceso en línea:	Ver este registro en EBSCOhost