Chirality and Electronic Structure of the Thiolate-Protected Au$_{38}$ Nanocluster

Our joint computational and experimental investigation of the structural properties of the Au$_{38}$(SR)$_{24}$ gold protected nanocluster will be presented [1]. We have identified a new low-energy, chiral, D$_3$ symmetric structure that yields an excellent match between computed and measured powder XRD function. We have characterized the electronic shell structure of this nanocluster in terms of a particle-in-a-cylinder model. The CD response in the low-energy region (below 2.2 eV) of the new structure is very similar to the one reported several years ago from experiments for Au$_{38}$(SG)$_{24}$. The mechanism of the chiral response for low excitation energies is related to the chiral arrangement of the gold-thiolate ligand shell around the bi-icosahedral Au$_{23}$ core. The determination of the total structure of Au$_{38}$(SC$_2$H$_4$Ph)$_{24}$ nanoparticles by single crystal X-ray crystallography confirmed our results [2]. \\[4pt] [1] O. Lopez-Acevedo et al J. Am. Chem. Soc., 2010, 132 (23)\\[0pt] [2] Qian et al J. Am. Chem. Soc., 2010, 132 (24)