From Monolayer-Protected Gold Cluster to Monolayer-Protected Gold-Sulfide Cluster: Geometrical and Electronic Structure Evolutions of Au₆₀S _n (SR)₃₆ (n = 0-12).

ABSTRACT: Thiolate-monolayer-protected gold clusters are usually formulated as Au_NSR[Au(I)-SR] _x , where Au_N and SR[Au(I)-SR] _x (x = 0, 1, 2, ...) are the inner gold core and outer protection motifs, respectively. In this work, we theoretically envision a new family of S-atom-doped thiolate-monolayer-protected gold clusters, namely, Au₆₀S _n (SR)₃₆ (n = 0-12). A distinct feature of Au₆₀S _n (SR)₃₆ nanoclusters (NCs) is that they show a gradual transition from the monolayer-protected metal NC to the SR[Au(I)-(SR)] _x oligomer-protected gold-sulfide cluster with the increase of the number of doping S atoms. The possible formation mechani

SUBMITTER: Li J 

PROVIDER: S-EPMC7366352 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature