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JOURNAL ARTICLE

Interaction potentials from periodic density-functional theory calculations: molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface

N Cruz Hernández, Javier Fdez Sanz
Journal of Chemical Physics 2005 December 22, 123 (24): 244706
16396562
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, Au-Ti, and Au-N pairs was estimated by following a procedure in which the interaction energy between two sets of atoms is estimated from density-functional calculations performed with periodic boundary conditions using plane waves as basis set. The pair potentials were expressed as the sum of two contributions: long range in a Coulomb form and a short-range term, which included the rest of the energy contributions. Simulations of the TiN (001) isolated surface reproduced the already described surface relaxation, with a rippling parameter in agreement with that found from a purely first-principles approach. Simulations of gold deposition on such surfaces showed the formation of metal clusters with well-defined fcc structure and epitaxially grown.

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