Abstract
Understanding the effect of interfacial interactions between the protection motifs and gold cores on the stabilities of thiolate-protected gold nanoclusters is still a challenging task. Based on analyses of 95 experimentally crystallized and theoretically predicted thiolate-protected gold nanoclusters, we present a ring model to offer a deeper insight into the interfacial interactions for this class of nanoclusters. In the ring model, all the gold nanoclusters can be generically viewed as a fusion or interlocking of several [Aum(SR)n] (m = 4-8, 10, and 12 and 0 ≤ n ≤ m) rings. Guided by the ring model and the grand unified model, a new Au42(SR)26 isomer is predicted, whose total energy is lower than those of two previously crystallized isomers. The ring model offers a mechanistic understanding of the interactions between the protection ligands and gold cores and practical guidance on predicting new gold nanoclusters for future experimental synthesis and confirmation.
Original language | English (US) |
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Pages (from-to) | 3006-3013 |
Number of pages | 8 |
Journal | Journal of Physical Chemistry Letters |
Volume | 12 |
Issue number | 11 |
DOIs | |
State | Published - Mar 25 2021 |
ASJC Scopus subject areas
- General Materials Science
- Physical and Theoretical Chemistry