title: Single Crystal Sub-Nanometer Sized Cu6(SR)6Clusters: Structure, Photophysical Properties, and Electrochemical Sensing.
abstract: Organic ligand-protected metal nanoclusters have attracted extensively attention owing to their atomically precise composition, determined atom-packing structure and the fascinating properties and promising applications. To date, most research has been focused on thiol-stabilized gold and silver nanoclusters and their single crystal structures. Here the single crystal copper nanocluster species (Cu6(SC7H4NO)6) determined by X-ray crystallography and mass spectrometry is presented. The hexanuclear copper core is a distorted octahedron surrounded by six mercaptobenzoxazole ligands as protecting units through a simple bridging bonding motif. Density functional theory (DFT) calculations provide insight into the electronic structure and show the cluster can be viewed as an open-shell nanocluster. The UV-vis spectra are analyzed using time-dependent DFT and illustrates high-intensity transitions involving primarily ligand states. Furthermore, the as-synthesized copper clusters can serve as promising nonenzymatic sensing materials for high sensitive and selective detection of H2O2.
authors.affiliation: State Key Laboratory of Electroanalytical Chemistry Institution Changchun institute of Applied Chemistry Chinese Academy of Sciences 5625 Renmin Street Changchun 130022 Jilin China; University of Chinese Academy of Sciences 100039 Beijing China.
authors.forename: Xiaohui
authors.initials: X
authors.lastname: Gao
authors.affiliation: State Key Laboratory of Electroanalytical Chemistry Institution Changchun institute of Applied Chemistry Chinese Academy of Sciences 5625 Renmin Street Changchun 130022 Jilin China.
authors.forename: Shuijian
authors.initials: S
authors.lastname: He
authors.affiliation: State Key Laboratory of Electroanalytical Chemistry Institution Changchun institute of Applied Chemistry Chinese Academy of Sciences 5625 Renmin Street Changchun 130022 Jilin China; University of Chinese Academy of Sciences 100039 Beijing China.
authors.forename: Chunmei
authors.initials: C
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Electroanalytical Chemistry Institution Changchun institute of Applied Chemistry Chinese Academy of Sciences 5625 Renmin Street Changchun 130022 Jilin China; University of Chinese Academy of Sciences 100039 Beijing China.
authors.forename: Cheng
authors.initials: C
authors.lastname: Du
authors.affiliation: Department of Chemistry Nanoscience Center University of Jyväskylä Jyväskylä FI-40014 Finland.
authors.forename: Xi
authors.initials: X
authors.lastname: Chen
authors.affiliation: State Key Laboratory of Electroanalytical Chemistry Institution Changchun institute of Applied Chemistry Chinese Academy of Sciences 5625 Renmin Street Changchun 130022 Jilin China.
authors.forename: Wei
authors.initials: W
authors.lastname: Xing
authors.affiliation: College of Chemistry and Molecular Sciences Wuhan University Wuhan 430072 China.
authors.forename: Shengli
authors.initials: S
authors.lastname: Chen
authors.affiliation: Department of Chemistry Nanoscience Center University of Jyväskylä Jyväskylä FI-40014 Finland.
authors.forename: Andre
authors.initials: A
authors.lastname: Clayborne
authors.affiliation: State Key Laboratory of Electroanalytical Chemistry Institution Changchun institute of Applied Chemistry Chinese Academy of Sciences 5625 Renmin Street Changchun 130022 Jilin China.
authors.forename: Wei
authors.initials: W
authors.lastname: Chen
keywords: copper; electrochemical sensor; nanocluster; optical absorption; single crystal