Open AccessSuperatomic Au25(SC2H5)18 Nanocluster under Pressure
Author(s) -
Qing Tang,
Fuhua Li,
Deen Jiang
Publication year - 2021
Publication title -
acs nanoscience au
Language(s) - English
Resource type - Journals
ISSN - 2694-2496
DOI - 10.1021/acsnanoscienceau.1c00024
Subject(s) - nanoclusters , superatom , cluster (spacecraft) , materials science , covalent bond , magnetic moment , crystal structure , metal , transition metal , density functional theory , chemical physics , crystal (programming language) , crystallography , unpaired electron , condensed matter physics , nanotechnology , chemistry , computational chemistry , electron paramagnetic resonance , physics , nuclear magnetic resonance , metallurgy , biochemistry , organic chemistry , computer science , programming language , catalysis
The past decade has witnessed significant advances in the synthesis and structure determination of atomically precise metal nanoclusters. However, little is known about the condensed matter properties of these nanosized metal nanoclusters packed in a crystal lattice under high pressure. Here using density functional theory calculations, we simulate the crystal of a representative superatomic gold cluster, Au 25 (SR) 18 0 (R = C 2 H 5 ), under various pressures. At ambient conditions, Au 25 (SC 2 H 5 ) 18 0 clusters are packed in a crystal via dispersion interactions; being a 7e superatom, each cluster carries a magnetic moment of 1 μ B or one unpaired electron. Upon increasing compression (from 10 to 110 GPa), we observe the formation of intercluster Au-Au, Au-S, and S-S covalent bonds between staple motifs, thereby linking the clusters into a network. The pressure-induced structural change is accompanied by the vanishment of the magnetic moment and the semiconductor-to-metal transition. Our work shows that subjecting crystals of atomically precise metal nanoclusters to high pressures could lead to new crystalline states and physical properties.