title: Crystal structure of Au₂₅(SePh)₁₈ nanoclusters and insights into their electronic, optical and catalytic properties.
abstract: The crystal structure of selenolate-capped Au25(SePh)18(-) nanoclusters has been unambiguously determined for the first time, and provides a solid basis for a deeper understanding of the structure-property relationships. The selenolate-capped Au25 cluster shows noticeable differences from the previously reported Au25(SCH2CH2Ph)18(-) counterpart, albeit both share the icosahedral Au13 core and semi-ring Au2(SeR)3 or Au2(SR)3 motifs. Distinct differences in the electronic structure and optical, catalytic and electrochemical properties are revealed by the coupling experiments with density functional theory (TD-DFT) calculations. Overall, the successful determination of the Au25(SePh)18(-) structure removes any ambiguity about its structure, and comparison with the thiolated Au25 counterpart helps us to further understand how the ligands affect the properties of the nanocluster.
authors.affiliation: Department of Chemistry and Center for Atomic Engineering of Advanced Materials, Anhui University, China. zmz@ahu.edu.cn.
authors.forename: Yongbo
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authors.lastname: Zhu