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Citation: Yuan Jian-Hui, Cheng Yu-Min. Effects of the Grafted Carboxyl on the Elastic Properties of Single-walled Carbon Nanotubes[J]. Acta Physico-Chimica Sinica, ;2007, 23(06): 889-894. doi: 10.3866/PKU.WHXB20070618 shu

Effects of the Grafted Carboxyl on the Elastic Properties of Single-walled Carbon Nanotubes

1.

Shanghai Institute of Applied Mathematics and Mechanics, Shanghai University, Shanghai 200072, P. R. China; School of Physics and Electronic Science, Changsha University of Science &Technology, Changsha 410076, P. R. China

Received Date: 2 January 2007
Available Online: 27 April 2007

The molecular dynamics method was used to investigate the elastic properties of armchair and zigzag single-walled carbon nanotubes grafted by carboxyls on their ports. The results showed that the Young’s moduli of ungrafted armchair (5, 5), (10, 10) and zigzag (9, 0) , (18, 0) single-walled carbon nanotubes were 948, 901 GPa and 804, 860 GPa, respectively. When the single-walled carbon nanotubes were grafted by 2 to 8 carboxylic functional groups, the Young’s modulus of the armchair single-walled carbon nanotubes had few varieties, while the zigzag single-walled carbon nanotubes were different, namely, the Young’s modulus of the nanotubes decreased significantly due to the grafting and the Young’s modulus increased appreciably with increasing of the grafts. The reasons were analyzed in terms of the isoline structure of deformation electron density, the bond-length and the system potential energy varieties of the carbon nanotubes with different graft numbers.
- Carbon nanotubes; Molecular dynamics; Effects of grafts; Carboxyl; Young’s modulus
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