De novo design of Au36(SR)24 nanoclusters

Xu Liu, Wen Wu Xu, Xinyu Huang, Endong Wang, Xiao Cai, Yue Zhao, Jin Li, Min Xiao, Chunfeng Zhang (), Yi Gao (), Weiping Ding and Yan Zhu ()
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Xu Liu: Nanjing University
Wen Wu Xu: Ningbo University
Xinyu Huang: Nanjing University
Endong Wang: Chinese Academy of Sciences
Xiao Cai: Nanjing University
Yue Zhao: Nanjing University
Jin Li: Tsinghua University
Min Xiao: Nanjing University
Chunfeng Zhang: Nanjing University
Yi Gao: Chinese Academy of Sciences
Weiping Ding: Nanjing University
Yan Zhu: Nanjing University

Nature Communications, 2020, vol. 11, issue 1, 1-7

Abstract: 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 Au36(SR)24 nanoclusters, from theoretical prediction to experimental synthesis and characterization of their physicochemical properties. The crystal structure of an Au36(SR)24 nanocluster perfectly matches the simulated structural pattern with Au4 tetrahedral units along a two-dimensional growth. The Au36(SR)24 nanocluster indeed differs from its structural isomer whose kernel is dissected in an Au4 tetrahedral manner along a one-dimensional growth. The structural isomerism in the Au36(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.

Date: 2020
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DOI: 10.1038/s41467-020-17132-5

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