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Artículo
Mechanism of Cu deposition on the α−Al2O3 (0001) surface
(American Physical Society, 2005-01-14)
The growth mechanism of the Cu/α−Al2O3 (0001) interface is studied by first-principles molecular-dynamics simulations as a function of the transition-metal coverage (θ) and the temperature of the system. On the anhydrous ...
Artículo
Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
(AIP Publishing, 2005-12)
Molecular-dynamics simulations of gold particles deposited on a TiN 001 surface have been accounted for through classical pair potentials describing the atom force field. The interaction between Ti–N, Ti–Ti, N–N, Au–Au, ...