Published April 28, 2020
| Version v1
Publication
Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
Description
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.
Abstract
Ministerio de Ciencia y Tecnología de España MAT2005-01872Abstract
Junta de Andalucía FQM-132Additional details
Identifiers
- URL
- https://idus.us.es/handle//11441/95867
- URN
- urn:oai:idus.us.es:11441/95867