Structure-property relationships on thiolate-protected gold nanoclusters.

ABSTRACT: Since their discovery, thiolate-protected gold nanoclusters (Au _n (SR) _m ) have garnered a lot of interest due to their fascinating properties and "magic-number" stability. However, models describing the thermodynamic stability and electronic properties of these nanostructures as a function of their size are missing in the literature. Herein, we employ first principles calculations to rationalize the stability of fifteen experimentally determined gold nanoclusters in conjunction with a recently developed thermodynamic stability theory on small Au nanoclusters (≤102 Au atoms). Our results demonstrate that the thermodynamic stability theory can capture the stability of large, atomically precise nanoclusters, Au₂₇₉(SR)₈₄, Au₂₄₆

SUBMITTER: Cowan MJ 

PROVIDER: S-EPMC9473222 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature