De novo design of Au36(SR)24 nanoclusters

Abstract

The discovery of atomically precise nanoclusters is generally unpredictable, and the rational synthesis of nanoclusters guided by the theoretical design is still in its infancy. Here we present a de novo design of Au 36 (SR) 24 nanoclusters, from theoretical prediction to experimental synthesis and characterization of their physicochemical properties. The crystal structure of an Au 36 (SR) 24 nanocluster perfectly matches the simulated structural pattern with Au 4 tetrahedral units along a two-dimensional growth. The Au 36 (SR) 24 nanocluster indeed differs from its structural isomer whose kernel is dissected in an Au 4 tetrahedral manner along a one-dimensional growth. The structural isomerism in the Au 36 (SR) 24 nanoclusters further induces distinct differences in ultrafast electron dynamics and chirality. This work will not only promote the atomically precise synthesis of nanoclusters enlightened by theoretical science, but also open up exciting opportunities for underpinning the widespread applications of structural isomers with atomic precision.

Gold Deassembly: From Au44(SPh-tBu)28 to Au36(SPh-tBu)24 Nanocluster through Dynamic Surface Structure Reconstruction

“…As time proceeds, the peak at 575 nm becomes more prominent and the peak at 380 nm becomes narrower. After 9 h, no further changes were observed in UV–vis spectra and they were identical with the originally reported Au 36 NC which has characteristic peaks at 375 and 575 nm, respectively. − Another indication of the transformation taking place was the color of the reaction mixture changing from dark brown to brownish green by the end of the reaction, which is the characteristic color of Au 36 NC).…”

“…To gain a deeper understanding of the structural growth as well as the corresponding property evolution in NCs, it is desirable to study NCs with similar structures and periodicities in their properties. Recently, a few NC-series have been discovered in the family of thiolate-protected gold NCs, which show periodicity in their structure and properties. − Such periodicities are unique since the ultrasmall size of NCs gives rise to the quantum confinement effect, which causes drastic changes in properties on the slightest change between NC structures. One of such series studied recently is the quantum-box series comprising highly stable NCsAu 28 (SPh- t Bu) 20 , Au 36 (SPh- t Bu) 24 , Au 44 (SPh- t Bu) 28 , and Au 52 (SPh- t Bu) 32 .…”

Unraveling the Atomic Structures of 10-Electron (10e) Thiolate-Protected Gold Nanoclusters: Three Au32(SR)22 Isomers, One Au28(SR)18, and One Au33(SR)23

“…Following this way, the full picture of one-dimensional (1D) and two-dimensional (2D) growth modes of Au 28+4 n (SR) 20+2 n ( n = 0–8) nanoclusters were presented based on GUM by predicting 15 theoretical structures of thiolate-protected gold nanoclusters. 10 , 11 , 18 , 19 Among them, the predicted Au 36 (SR) 24 with 2D growth mode was confirmed by experimental X-ray crystallography. 19 …”

“… 10 , 11 , 18 , 19 Among them, the predicted Au 36 (SR) 24 with 2D growth mode was confirmed by experimental X-ray crystallography. 19 …”

Manipulating the organic–inorganic interface of atomically precise Au36(SR)24 catalysts for CO oxidation

“…Note that the crystal structures of these Au 36 (SR) 24 nanoclusters have been reported by our and Jin's groups, respectively. 25–27 The structural frameworks are identical in Au 36 (CPT) 24 (CPT = cyclohexanethiol), Au 36 (TBBT) 24 (TBBT = 4- tert -butylbenzenethiol) and Au 36 (DMBT) 24 (DMBT = 3,5-dimethylbenzenethiol), and are, respectively, abbreviated as Au 36-I (CPT) 24 , Au 36-I (TBBT) 24 and Au 36-I (DMBT) 24 . The three nanoclusters contain a 20-gold-atom kernel packed in a face-centered cubic mode.…”