4.8 Article

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

Journal

JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 10, Issue 5, Pages 1092-1098

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b03822

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Funding

  1. LABEX PRIMES of Universite de Lyon [ANR-11-LABX-0063, ANR-11-IDEX-0007]
  2. Fondation ARC pour la recherche sur le cancer
  3. AXELERA Pole de Competitivite
  4. SYSPROD project

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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 Au-55 and Au-147), 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.

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