TY - JOUR
T1 - Structural transformation of single wall carbon nanotube bundles under pressure
AU - Zhao, Xianwu
AU - Zhang, Kai
AU - Wang, Jianxiang
AU - Duan, Huiling
PY - 2010/9
Y1 - 2010/9
N2 - 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.
AB - 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.
KW - Nanotube bundle
KW - density functional theory
KW - hydrostatic pressure
KW - transformation
UR - http://www.scopus.com/inward/record.url?scp=77957692400&partnerID=8YFLogxK
U2 - 10.1177/1081286510374688
DO - 10.1177/1081286510374688
M3 - Article
AN - SCOPUS:77957692400
SN - 1081-2865
VL - 15
SP - 744
EP - 754
JO - Mathematics and Mechanics of Solids
JF - Mathematics and Mechanics of Solids
IS - 7
ER -