Structural predictions of three medium-sized thiolate-protected gold nanoclusters Au44(SR)30, Au56(SR)32, and Au60(SR)34† † Electronic supplementary information (ESI) available: The cartesian coordinates of the three predicted thiolate-protected gold nanoclusters. See DOI: https://doi.org/10.1039/d3na00372h

ABSTRACT: The knowledge of structural evolution among thiolate-protected gold nanoclusters is not only helpful for understanding their structure–property relationship but also provides scientific evidence to rule-guided structure predictions of gold nanoclusters. In this paper, three new atomic structures of medium-sized thiolate-protected gold nanoclusters, i.e. Au44(SR)30, Au56(SR)32, and Au60(SR)34, are predicted based on the grand unified model and ring model. Two structural evolution rules, i.e., Au44(SR)28 + [Au12(SR)4] → Au56(SR)32 + [Au12(SR)4] → Au68(SR)36 and Au44(SR)30 + [Au8(SR)2] → Au52(SR)32 + [Au8(SR)2] → Au60(SR)34 + [Au8(SR)2] → Au68(SR)36, are explored. The generic growth patterns underlying both sequences of nanoclusters can be viewed as sequential addition of four and three highl

SUBMITTER: Han W 

PROVIDER: S-EPMC10448351 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature