Structural transformations of carbon nanotubes under hydrostatic pressure.
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 tube.
Tangney
Paul
P
The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA. pttangney@lbl.gov
Capaz
Rodrigo B
RB
Spataru
Catalin D
CD
Cohen
Marvin L
ML
Louie
Steven G
SG