Theoretical Study on the Propagation of Acoustic Phonon Modes in Single-Wall Carbon Nanotubes by Different Potential Models
CAO Bing1,2, ZHANG Wei1, HUAI Ping1, ZHU Zhi-Yuan1
1Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 2018002Graduate University of the Chinese Academy of Sciences, Beijing 100049
Theoretical Study on the Propagation of Acoustic Phonon Modes in Single-Wall Carbon Nanotubes by Different Potential Models
CAO Bing1,2, ZHANG Wei1, HUAI Ping1, ZHU Zhi-Yuan1
1Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 2018002Graduate University of the Chinese Academy of Sciences, Beijing 100049
摘要Propagation of a heat pulse in (10,0) zig-zag carbon nanotubes, modeled by the Brenner-II and Tersoff bond-order potentials, respectively, is investigated using a molecular dynamics simulation. The longitudinal acoustic mode, twisting phonon mode, and second sound waves are observed in the simulation. The time variations of speed and intensity of the above three phonon modes are in good agreement with the previous works based on the Brenner-I potential. Higher speed and weaker peak intensity are observed in the simulation of the Tersoff potential. The inherent over-binding of radicals and the non-local effects in Tersoff's covalent-bonding formula may play an important role in the heat pulse propagating simulation.
Abstract：Propagation of a heat pulse in (10,0) zig-zag carbon nanotubes, modeled by the Brenner-II and Tersoff bond-order potentials, respectively, is investigated using a molecular dynamics simulation. The longitudinal acoustic mode, twisting phonon mode, and second sound waves are observed in the simulation. The time variations of speed and intensity of the above three phonon modes are in good agreement with the previous works based on the Brenner-I potential. Higher speed and weaker peak intensity are observed in the simulation of the Tersoff potential. The inherent over-binding of radicals and the non-local effects in Tersoff's covalent-bonding formula may play an important role in the heat pulse propagating simulation.
(Scattering by phonons, magnons, and other nonlocalized excitations)
引用本文:
CAO Bing;ZHANG Wei;HUAI Ping;ZHU Zhi-Yuan. Theoretical Study on the Propagation of Acoustic Phonon Modes in Single-Wall Carbon Nanotubes by Different Potential Models[J]. 中国物理快报, 2009, 26(8): 87101-087101.
CAO Bing, ZHANG Wei, HUAI Ping, ZHU Zhi-Yuan. Theoretical Study on the Propagation of Acoustic Phonon Modes in Single-Wall Carbon Nanotubes by Different Potential Models. Chin. Phys. Lett., 2009, 26(8): 87101-087101.
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2009, Vol. 26 
