| Téléchargement | - Voir le manuscrit accepté : A density functional theory study of the reconstruction of gold (111) surfaces (PDF, 871 Kio)
|
|---|
| DOI | Trouver le DOI : https://doi.org/10.1021/jp411368v |
|---|
| Auteur | Rechercher : Torres, Edmanuel; Rechercher : Dilabio, Gino A.1 |
|---|
| Affiliation | - Conseil national de recherches du Canada. Technologies de sécurité et de rupture
|
|---|
| Format | Texte, Article |
|---|
| Sujet | Gold; Density functional theory studies; Gold particles; Reconstructed surfaces; Sub nanometers; Type reconstruction; Unit cells; Repair |
|---|
| Résumé | We studied (p × √3) gold (111) surface reconstructions within the DFT/PW91 approximation. Our findings clearly show that the reconstruction is energetically favorable in unreconstructed surfaces equal to or larger than the unit cell of the final reconstructed surface. Reconstructions in surfaces smaller than ∼2.95 nm in the [11̄0] direction are not more stable than the unreconstructed surface, and this may explain why (p × √3) type reconstructions have not been observed in subnanometer gold particles. We found that reconstructions with (22 × √3) and (23 × √3) unit cells, usually reported in experiments, are isoenergetic. |
|---|
| Date de publication | 2014-07-04 |
|---|
| Dans | |
|---|
| Langue | anglais |
|---|
| Publications évaluées par des pairs | Oui |
|---|
| Numéro NPARC | 21272796 |
|---|
| Exporter la notice | Exporter en format RIS |
|---|
| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
|---|
| Identificateur de l’enregistrement | 40c87798-c5dd-4417-be28-be508c6f66e9 |
|---|
| Enregistrement créé | 2014-12-03 |
|---|
| Enregistrement modifié | 2020-06-04 |
|---|
