Amb motiu del tancament d'estiu, la validació de documents es reprendrà a partir del 28 d'agost de 2026. Disculpeu les molèsties.
Con motivo del cierre de verano, la validación de documentos se reanudará a partir del 28 de agosto de 2026. Disculpad las molestias
Due to the summer closure, document validation will resume starting August 28, 2026. We apologize for any inconvenience.

Fitxers

673213.pdf (1.64 MB)

Tipus de document

Article

Versió

Versió acceptada

Data de publicació

2016-10-14

Tots els drets reservats

Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/119727

Under what conditions does (SiO)(N) nucleation occur? A bottom-up kinetic modelling evaluation

Títol de la revista

Autors

Director/Tutor

ISSN de la revista

Títol del volum

Recurs relacionat

https://doi.org/10.1039/c6cp03629e

Resum

Silicon monoxide (SiO) is a structurally complex compound exhibiting differentiated oxide-rich and silicon-rich nano-phases at length scales covering nanoclusters to the bulk. Although nano-sized and nano-segregated SiO has great technological potential (e.g. nano-silicon for optical applications) and is of enormous astronomical interest (e.g. formation of silicate cosmic dust) an accurate general description of SiO nucleation is lacking. Avoiding the deficiencies of a bulk-averaged approach typified by classical nucleation theory (CNT) we employ a bottom-up kinetic model which fully takes into account the atomistic details involved in segregation. Specifically, we derive a new low energy benchmark set of segregated (SiO)(N) cluster ground state candidates for N <= 20 and use the accurately calculated properties of these isomers to calculate SiO nucleation rates. We thus provide a state-of-the art evaluation of the range of pressure and temperature conditions for which formation of SiO will or will not proceed. Our results, which match with available experiment, reveal significant deficiencies with CNT approaches. We employ our model to shed light on controversial issue of circumstellar silicate dust formation showing that, at variance with the predictions from CNT-based calculations, pure SiO nucleation under such conditions is not viable.

Matèries

Compostos de silici, Materials nanoestructurats, Pols còsmica

Matèries (anglès)

Silicon compounds, Nanostructured materials, Cosmic dust

Citació

Col·leccions

Articles publicats en revistes (Ciència dels Materials i Química Física)

Citació

BROMLEY, Stefan Thomas, GOMEZ MARTIN, Juan Carlos and PLANE, John M. C. Under what conditions does (SiO)(N) nucleation occur? A bottom-up kinetic modelling evaluation. Physical Chemistry Chemical Physics. 2016. Vol. 18, num. 38, pags. 26913-26922. ISSN 1463-9076. [consulted: 3 of August of 2026]. Available at: https://hdl.handle.net/2445/119727

Exportar metadades

JSON - METS

Compartir registre