Molecular dynamics simulations are used to study mechanical energy dissipation in carbon nanotube oscillators of lengths of tens of nanometers. The principal source of friction is found to be the ends of the tubes and hence dynamical... more
Molecular dynamics simulations are used to study mechanical energy dissipation in carbon nanotube oscillators of lengths of tens of nanometers. The principal source of friction is found to be the ends of the tubes and hence dynamical friction is virtually independent of the overlap ...
Binary polar semiconductors in the wurtzite structure can be grown as nanorods along $\pm$[0001]. In such structures, large dipole moments have been observed. We have studied the distribution of charge in GaAs and ZnO nanorods to... more
Binary polar semiconductors in the wurtzite structure can be grown as nanorods along $\pm$[0001]. In such structures, large dipole moments have been observed. We have studied the distribution of charge in GaAs and ZnO nanorods to elucidate the origin of the dipole moments. To make contact with realistic experiments, rods containing thousands of atoms are simulated using Linear-Scaling DFT calculations with ONETEP [1]. From our calculations we show that both the direction and magnitude of the dipole moment of a nanorod, and its ...
We present an effective potential for bulk alumina (Al 2 O 3 ), which has been parametrised by fitting the energies, forces, and stresses of a large database of reference configurations to those calculated with density functional theory... more
We present an effective potential for bulk alumina (Al 2 O 3 ), which has been parametrised by fitting the energies, forces, and stresses of a large database of reference configurations to those calculated with density functional theory (DFT). This approach, pioneered by Ercolessi ...
