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Title: Suppressed thermal conductivity of ultrathin carbon nanotube(2, 1) upon hydrogenation

Non-equilibrium molecular dynamic simulations reveal that the thermal conductivity of ultrathin carbon nanotube (CNT)(2, 1) is significantly suppressed upon hydrogenation. The addition of hydrogen atoms to two-coordinated carbon atoms lowers the participation ratios of phonon modes, thus indicating that the spatial distribution of phonons becomes localized. Furthermore, the phonon lifetimes are remarkably shortened in hydrogenated CNT(2, 1) (HCNT(2, 1)) compared with those of bare CNT(2, 1). The lowered participation ratios and lifetimes of phonon modes are responsible for the significant reduction of thermal conductivity in HCNT(2, 1). Our study is also helpful for understanding the weakened thermal transport abilities in carbon polymers, namely, the cross links formed between individual polymer chains will hinder the thermal conduction along polymers, even though the single straight carbon polymer has a high and divergent thermal conductivity.
Authors:
; ;  [1] ;  [2]
  1. School of Physics and Electronic & Electrical Engineering, Huaiyin Normal University, Huai’an, Jiangsu 223300 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22489625
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; CARBON NANOTUBES; COMPARATIVE EVALUATIONS; HYDROGEN; HYDROGENATION; PHONONS; POLYMERS; SIMULATION; SPATIAL DISTRIBUTION; THERMAL CONDUCTION; THERMAL CONDUCTIVITY