Time dependent density functional approach to photo-induced dynamics in carbon nanotubes

Miyamoto, Yoshiyuki (Nano Electronics Research Laboratories, NEC Corp.)

Source: Journal of Computational and Theoretical Nanoscience, v 5, n 3, March, 2008, p 269-276

ISSN: 1546-1955

Publisher: American Scientific Publishers

Abstract: In this review, I present a method of computing excited-state molecular-dynamics (MD) and an application of this method to photo-induced dynamics in carbon nanotubes. Electron dynamics, based on the time-dependent density functional theory (TDDFT), and classical MD are combined. The classical MD is performed within the Ehrenfest approximation where the Hellman-Feynman forces are adopted in solving the Newton's equation of ions' motion. By performing TDDFT-MD simulations, photo-induced ejection of oxygen impurity and ultra-fast decay of hot carriers in carbon nanotubes are observed. I also discuss the difference between the TDDFT-MD approach and the traditional chemistry approach to the studies of non-adiabatic transitions. Copyright © 2008 American Scientific Publishers. All rights reserved. (45 refs.)

 terms:  Carbon nanotubes  -  Carbon  -  Density functional theory  -  Dynamics  -  Equations of motion  -  Nanocomposites  -  Nanopores  -  Nanostructured materials  -  Nanostructures  -  Nanotechnology  -  Nanotubes  -  Nonmetals  -  Oxygen  -  Probability density function