[Cu₃₆H₁₀(PET)₂₄(PPh₃)₆Cl₂] Reveals Surface Vacancy Defects in Ligand-Stabilized Metal Nanoclusters

Precise identification and in-depth understanding of defects in nanomaterials can aid rationally modulating defect-induced functionalities. However, few studies have explored vacancy ligand-stabilized metal nanoclusters with well-defined structures, owing to the substantial challenge synthesizing isolating such defective nanoclusters. Herein, a novel copper hydride nanocluster, [Cu36H10(PET)24(PPh3)6Cl2] (Cu36; PET: phenylethanethiolate; PPh3: triphenylphosphine), is successfully synthesized at gram scale via simple one-pot reduction method. Structural analysis reveals that Cu36 distorted half cubic evolved from perfect Nichol's cube. The two surface vacancies are found be principal imperfections, which result some structural adjustments, including atom reconstruction near as well ligand modifications (e.g., substitution, migration, exfoliation). Density functional theory calculations imply above-mentioned considerable influence on electronic structure properties. modeling suggests formation rather than cube driven by enlargement energy gap between highest occupied molecular orbital lowest unoccupied nanocluster. evolution induced provides atomically precise insights into readjustment local introduces new avenues for chemistry nanomaterials.