Structural transformation of single wall carbon nanotube bundles under pressure

Xianwu Zhao*, Kai Zhang, Jianxiang Wang, Huiling Duan

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

5 引用 (Scopus)

摘要

Structural transformation of single wall carbon nanotube bundles under hydrostatic pressure is studied by density functional theory (DFT) calculations. The results show that the transformation is related to the diameter and the symmetry of the nanotubes in a bundle. Due to the commensuration with the tetragonal symmetry, the (6,6), (8,8) and (10,10) bundles have two intermediate states in the process of the structural transformation, namely, the hexagonal and the tetragonal structures. In addition, the energy barrier for the structural transformation decreases in general with the increase of the diameter of the tubes, and is also influenced by the symmetry of the nanotubes. The DFT calculation of the nanotube bundles may provide useful insights into the mechanisms of the structural transformation and the potential applications of the nanotube bundles.

源语言英语
页(从-至)744-754
页数11
期刊Mathematics and Mechanics of Solids
15
7
DOI
出版状态已出版 - 9月 2010
已对外发布

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Zhao, X., Zhang, K., Wang, J., & Duan, H. (2010). Structural transformation of single wall carbon nanotube bundles under pressure. Mathematics and Mechanics of Solids, 15(7), 744-754. https://doi.org/10.1177/1081286510374688