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

被引：0
|
作者：
Nano Electronics Research Laboratories, NEC Corp., 34 Miyukigaoka, Tsukuba 305-8501, Japan [1 ]
机构：
[1] Nano Electronics Research Laboratories, NEC Corp., Tsukuba 305-8501
来源：
J. Comput. Theor. Nanosci. | 2008年 / 3卷 / 269-276期
关键词：
Carbon nanotube; Carrier decay; Non-adiabatic transition; Photochemical reaction; Time-dependent density functional theory;
D O I：
10.1166/jctn.2008.2467
中图分类号：
学科分类号：
摘要：
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.
引用
收藏
页码：269 / 276
页数：7
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