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Vibrational spectra for single wall carbon nanotubes, double wall carbon nanotubes, single wall carbon nanohorns and C60-peapods have been measured with inelastic neutron scattering in a wide range of energy transfer, 5–220 meV. A decrease in intensity around 75–100 meV and the appearance of two peaks around 120–125 meV and 150 meV in the double wall nanotubes and C60-peapods spectra compared to single wall carbon nanotubes and nanohorns were observed. These findings indicate the possibility of strong interaction between the walls of the double wall carbon nanotube, and between C60 molecules and carbon nanotube of the peapod. Alternatively, a possible contamination of the samples by hydrogen (even in microscopic quantities) covalently bonded to the carbon also can account for the observed phenomena.
Variable-charge molecular dynamics simulation of 32 TiO2-nanoparticles with diameter 60Å is performed for 40 ps at 1 GPa and 1,400 K for both rutile and anatase phases, to investigate their phase-dependent sintering mechanisms. In the rutile case, the nanoparticles rotate around their centers during the first 20 ps. Varying degrees of neck formation between neighboring rutile-nanoparticles are found at ∼ 40 ps. In the anatase case, the nanoparticles maintain their original orientations. Similar degrees of neck formation are observed at contacting regions of the anatase nanoparticles.
Oxidation of an aluminum nanocluster (252,158 atoms) of radius 100Å placed in gaseous oxygen (530,727 atoms) is investigated by performing molecular-dynamics simulations on parallel computers. The simulation takes into account the effect of charge transfer between Al and 0 based on the electronegativity equalization principles. We find that the oxidation starts at the surface of the cluster and the oxide layer grows to a thickness of ∼28Å. Evolutions of local temperature and densities of Al and 0 are investigated. The surface oxide melts because of the high temperature resulting from the release of energy associated with Al-O bondings. Amorphous surface-oxides are obtained by quenching the cluster. Vibrational density-of-states for the surface oxide is analyzed through comparisons with those for crystalline Al, Al nanocluster, and α-Al2O3
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