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Tight Binding molecular dynamics simulations have been performed on single wall carbon nanotubes, in order to evaluate thermal stability and the effect of the most relevant defects (the single vacancy and a Stone-Wales -SW- defect). The nanotubes are stable up to the graphite instability temperature. Both the considered defects have a large formation energy (EF(vac)=6.10 eV, EF(SW)= 5.55 eV).

An atomic-scale model of liquid silicon has been cooled from high temperatures down in the temperature range between the amorphous and the crystalline melting temperatures by nanosecond scale molecular dynamics simulations with the Stillinger-Weber potential. Tetrahedrally coordinated sites have been identified, in the supercooled liquids, by using a few structural order parameters. The local structure and the stability of these crystalline-like regions (c-type sites and clusters) have been characterized. These have been regarded as candidates for crystalline embryos.

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Defect energetics, thermal stability and localized electronic states in carbon nanotubes

Identification of tetrahedrally coordinated atoms in supercooled liquid silicon

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2 results

Defect energetics, thermal stability and localized electronic states in carbon nanotubes

Identification of tetrahedrally coordinated atoms in supercooled liquid silicon