Superatomic Au25(SC2H5)18 Nanocluster under Pressure

Qing Tang; Fuhua Li; De-En Jiang

doi:10.1021/acsnanoscienceau.1c00024

Superatomic Au₂₅(SC₂H₅)₁₈ Nanocluster under Pressure

ACS Nanosci Au. 2021 Oct 26;2(1):40-48. doi: 10.1021/acsnanoscienceau.1c00024. eCollection 2022 Feb 16.

Authors

Qing Tang¹, Fuhua Li¹, De-En Jiang²

Affiliations

¹ School of Chemistry and Chemical Engineering, Chongqing Key Laboratory of Theoretical and Computational Chemistry, Chongqing University, Chongqing 401331, China.
² Department of Chemistry, University of California, Riverside, California 92521, United States.

Abstract

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, Au₂₅(SR)₁₈ ⁰ (R = C₂H₅), under various pressures. At ambient conditions, Au₂₅(SC₂H₅)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.