2005
DOI: 10.1021/nl051637p
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Structural Transformations of Carbon Nanotubes under Hydrostatic Pressure

Abstract: We used simulations with a classical force field to study the transformation under hydrostatic pressure of isolated single-walled nanotubes (SWNT) from a circular to a collapsed cross section. Small-diameter SWNTs deform continuously under pressure, whereas larger-diameter SWNTs display hysteresis and undergo a first-order-like transformation. The different behavior is due to the changing proportions in the total energy of the wall-curvature energy and the van der Waals attraction between opposite walls of the… Show more

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Cited by 103 publications
(120 citation statements)
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“…In our MD simulations, the compressed nanochannel can quickly recover to its original shape (o0.2 ns). Similar mechanisms have been demonstrated in carbon nanotubes [33][34][35][36] , where the graphene sheet has a bending stiffness (0.91 eV) similar to that of the GO value calculated here (0.85 eV) 37,38 . The intercalated guest molecules in the nanochannels, such as water, provide additional elasticity for this reversibility.…”
Section: Resultssupporting
confidence: 87%
“…In our MD simulations, the compressed nanochannel can quickly recover to its original shape (o0.2 ns). Similar mechanisms have been demonstrated in carbon nanotubes [33][34][35][36] , where the graphene sheet has a bending stiffness (0.91 eV) similar to that of the GO value calculated here (0.85 eV) 37,38 . The intercalated guest molecules in the nanochannels, such as water, provide additional elasticity for this reversibility.…”
Section: Resultssupporting
confidence: 87%
“…Under hydrostatic pressure, an isolated single-wall carbon nanotube deforms first radially, then flattens and eventually collapses [50]. For large diameter, the collapse is realized when two opposite sides of the deformed nanotube come close to the Van de Waals distance of 0.34 nm.…”
Section: Collapse Of Nanotubesmentioning
confidence: 99%
“…3,4 In contrast to the high tensile strength, 5 CNTs are susceptible to mechanical distortion in their radial directions under applied hydrostatic pressure on the order of GPa. [6][7][8][9][10][11][12][13][14][15][16][17] The radial deformation controlled by the applied pressure provides an approach to modify the electronic properties of single walled carbon nanotube (SWCNTs), 18 consequently, radial deformation of SWCNTs can be observed by optical spectroscopy since the electronic band structure of a SWCNT is sensitive to its morphological transition. 4,19 In addition, a SWCNT's chemical reactivity depends on its mechanical deformations, [20][21][22] which plays the key role in the design of CNT-based gas sensors.…”
Section: Introductionmentioning
confidence: 99%