Comby-Zerbino Clothilde, Perić Martina, Bertorelle Franck, Chirot Fabien, Dugourd Philippe, Bonačić-Koutecký Vlasta, Antoine Rodolphe
Institut Lumière Matière UMR 5306, Université Claude Bernard Lyon 1, CNRS, Univ Lyon, F-69100 Villeurbanne, France.
Center of Excellence for Science and Technology-Integration of Mediterranean region (STIM) at Interdisciplinary Center for Advanced Sciences and Technology (ICAST), University of Split, Poljička cesta 35, HR-21000 Split, Croatia.
Nanomaterials (Basel). 2019 Mar 19;9(3):457. doi: 10.3390/nano9030457.
Thiolate-protected metal nanoclusters have highly size- and structure-dependent physicochemical properties and are a promising class of nanomaterials. As a consequence, for the rationalization of their synthesis and for the design of new clusters with tailored properties, a precise characterization of their composition and structure at the atomic level is required. We report a combined ion mobility-mass spectrometry approach with density functional theory (DFT) calculations for determination of the structural and optical properties of ultra-small gold nanoclusters protected by thioglycolic acid (TGA) as ligand molecules, Au(TGA). Collision cross-section (CCS) measurements are reported for two charge states. DFT optimized geometrical structures are used to compute CCSs. The comparison of the experimentally- and theoretically-determined CCSs allows concluding that such nanoclusters have catenane structures.
硫醇盐保护的金属纳米团簇具有高度依赖尺寸和结构的物理化学性质，是一类很有前途的纳米材料。因此，为了合理地进行其合成以及设计具有定制性质的新型团簇，需要在原子水平上对其组成和结构进行精确表征。我们报告了一种结合离子淌度-质谱方法与密度泛函理论（DFT）计算的方法，用于测定由硫代乙醇酸（TGA）作为配体分子保护的超小金纳米团簇Au(TGA)的结构和光学性质。报告了两种电荷状态下的碰撞截面（CCS）测量结果。DFT优化的几何结构用于计算CCS。实验测定的CCS与理论计算的CCS的比较表明，此类纳米团簇具有连环结构。
