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Time Dependent Density Functional Approach to Photo-Induced Dynamics in Carbon Nanotubes

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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.
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Keywords: CARBON NANOTUBE; CARRIER DECAY; NON-ADIABATIC TRANSITION; PHOTOCHEMICAL REACTION; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

Document Type: Review Article

Publication date: March 1, 2008

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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