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Structure–property relationships on thiolate-protected gold nanoclusters

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Abstract

Since their discovery, thiolate-protected gold nanoclusters (Aun(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(SR)80, and Au146(SR)57, suggesting its applicability over larger cluster size regimes than its original development. Importantly, we develop structure–property relationships on Au nanoclusters, connecting their ionization potential and electron affinity to the number of gold atoms within the nanocluster. Altogether, a computational scheme is described that can aid experimental efforts towards a property-specific, targeted synthesis of gold nanoclusters.

Graphical abstract: Structure–property relationships on thiolate-protected gold nanoclusters

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Publication details

The article was received on 26 Sep 2018, accepted on 23 Nov 2018 and first published on 23 Nov 2018


Article type: Paper
DOI: 10.1039/C8NA00246K
Citation: Nanoscale Adv., 2019, Advance Article
  • Open access: Creative Commons BY-NC license
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    Structure–property relationships on thiolate-protected gold nanoclusters

    M. J. Cowan and G. Mpourmpakis, Nanoscale Adv., 2019, Advance Article , DOI: 10.1039/C8NA00246K

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