Superatomic Au₂₅(SC₂H₅)₁₈ Nanocluster under Pressure.

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 compress

SUBMITTER: Tang Q 

PROVIDER: S-EPMC10114650 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature