Skip to Main content Skip to Navigation
Journal articles

A Water Solvation Shell Can Transform Gold Metastable Nanoparticles in the Fluxional Regime

Abstract : Solvated gold nanoparticles have been modeled in the fluxional regime by density functional theory including dispersion forces for an extensive set of conventional morphologies. The study of isolated adsorption of one water molecule shows that the most stable adsorption forms are similar (corners and edges) regardless of the nanoparticle shape and size, although the adsorption strength differs significantly (0.15 eV). When a complete and explicit water solvation shell interacts with gold nanoclusters, metastable in vacuum and presenting a predominance of (100) square facets (ino-decahedra Au55 and Au147), these nanoparticles are found unstable and transform into the closest morphologies exhibiting mainly (111) triangular facets and symmetries. The corresponding adsorption strength per water molecule becomes independent of shape and size and is enhanced by the formation of two hydrogen bonds on average. For applications in radiotherapy, this study suggests that the shapes of small gold nanoparticles should be homogenized by interacting with the biological environment.
Document type :
Journal articles
Complete list of metadata

https://hal.archives-ouvertes.fr/hal-02057656
Contributor : Béatrice Rayet Connect in order to contact the contributor
Submitted on : Tuesday, December 1, 2020 - 12:47:48 AM
Last modification on : Tuesday, January 4, 2022 - 5:49:43 AM
Long-term archiving on: : Tuesday, March 2, 2021 - 6:15:31 PM

File

JPCL-10-2019-1092-preprint.pdf
Files produced by the author(s)

Identifiers

Citation

Chen-Hui Chan, Floriane Poignant, Michael Beuve, Elise Dumont, David Loffreda. A Water Solvation Shell Can Transform Gold Metastable Nanoparticles in the Fluxional Regime. Journal of Physical Chemistry Letters, American Chemical Society, 2019, 10, pp.1092-1098. ⟨10.1021/acs.jpclett.8b03822⟩. ⟨hal-02057656⟩

Share

Metrics

Les métriques sont temporairement indisponibles