Molecular dynamics studies are carried out to investigate electron-irradiation effects in single-walled carbon nanotubes. We have proposed a simulation model which includes the interaction between a high-energy incident electron and a carbon atom, based on Monte Carlo method using the elastic-scattering cross section. The atomic level behavior of a single-walled carbon nanotube under electron irradiation is demonstrated in nanosecond time scale. The incident electron energy, tube diameter, and tube temperature dependences of electronirradiation effects are studied with the simulation.
Double-walled carbon nanotubes (DWNTs) are expected to be useful as elements in nano-mechanical systems such as nanobearings and nanosliders. A molecular dynamics simulation is carried out to estimate the relative motion between the inner and outer tubes. The force required to pull the inner tube out of the outer tube is evaluated quantitatively by pulling the inner tube under a constant velocity for DWNTs with various inter-tube spacings and chiralities. When the inner tube is pulled under smaller constant force, the inner tube vibrates inside the outer tube without being pulled out, and an energetics is applied to explain the critical force and vibrational amplitude. The constant force induces not only vibration along the tube axis but also rotation around the tube axis, which indicates the possibility of creating a slider crank mechanism using a DWNT.
Mold shape has been optimized to fabricate one-dimensional glass gratings with a high aspect ratio. Comparison of experimental and simulated results demonstrated that a periodic groove with a tilted sidewall, a parabolic top tooth, and a large width was preferable to imprint high-aspect-ratio gratings on a glass surface. In particular, a mold with a parabolic top tooth and a wide groove was effective to increase the aspect ratio. In the case of a mold with a 500 nm period, a grating of 540 nm height could be imprinted under the respectively optimized imprinting parameters of 430 C, 5 MPa, and 5 min.
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