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Details van artikel 13 van 26 gevonden artikelen
| Titel: |
Field-evaporation from first-principles |
| Auteur: |
Sanchez, C. G. lozovoi, A. Y. alavi, A. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 102 (2004) nr. 9-10 pagina's 1045-1055 |
| Jaar: |
2004-05-10 |
| Inhoud: |
Under the application of a strong electric field, atoms from a metal surface can rupture their bonds and escape, leading to 'field-evaporation'. We present a first-principles description of this phenomenon, taking as an example the evaporation of Al adatoms from an Al(111) surface. The 'charged-plane' method [Lozovoi, A. Y., and Alavi, A., 2003, Phys. Rev. B, 68, 246416.] has been implemented in the context of a localized-basis code (SIESTA). This enables appreciable fields to be stably and efficiently applied to surfaces, represented using slab geometries. We quantify details of the evaporation process as a function of the applied field strength. The field at which the zero-temperature barrier disappears (evaporation field) is predicted and possible scenarios of the evaporation of surface atoms are discussed. Results are compared to the 'image-hump' model for this process. The field dependence of the barrier is described by this model surprisingly well, despite the potential energy surface not being satisfactorily reproduced. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 13 van 26 gevonden artikelen
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