dc.contributor.editor | Fernández Sanz, Javier | es |
dc.creator | Cruz Hernández, Norge | es |
dc.creator | Fernández Sanz, Javier | es |
dc.date.accessioned | 2020-04-28T10:05:13Z | |
dc.date.available | 2020-04-28T10:05:13Z | |
dc.date.issued | 2005-12 | |
dc.identifier.citation | Cruz Hernández, N. y Fernández Sanz, J. (2005). Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface. The Journal of Chemical Physics, 123 (24), 244706. | |
dc.identifier.issn | 0021-9606 | es |
dc.identifier.issn | 1089-7690 | es |
dc.identifier.uri | https://hdl.handle.net/11441/95867 | |
dc.description.abstract | 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. | es |
dc.description.sponsorship | Ministerio de Ciencia y Tecnología de España MAT2005-01872 | es |
dc.description.sponsorship | Junta de Andalucía FQM-132 | es |
dc.format | application/pdf | es |
dc.format.extent | 7 p. | es |
dc.language.iso | eng | es |
dc.publisher | AIP Publishing | es |
dc.relation.ispartof | The Journal of Chemical Physics, 123 (24), 244706. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | MAT2005-01872 | es |
dc.relation.projectID | FQM-132 | es |
dc.relation.publisherversion | https://aip.scitation.org/doi/10.1063/1.2140702 | es |
dc.identifier.doi | 10.1063/1.2140702 | es |
dc.contributor.group | Universidad de Sevilla. FQM132: Química Teórica | es |
dc.journaltitle | The Journal of Chemical Physics | es |
dc.publication.volumen | 123 | es |
dc.publication.issue | 24 | es |
dc.publication.initialPage | 244706 | es |
dc.contributor.funder | Ministerio de Ciencia y Tecnología (MCYT). España | es |
dc.contributor.funder | Junta de Andalucía | es |