TY - JOUR AU - Knoppe, Stefan AU - Malola, * Sami AU - Lehtovaara, Lauri AU - Bürgi, Thomas AU - Häkkinen, Hannu TI - Electronic Structure and Optical Properties of the Thiolate-Protected Au28(SMe)20 Cluster PY - 2013 JF - Journal of Physical Chemistry A JA - J. Phys. Chem. A SN - 1089-5639 VL - 117 IS - 40 SP - 10526 EP - 10533 L1 - http://pubs.acs.org/doi/pdf/10.1021/jp407494v L2 - http://pubs.acs.org/doi/full/10.1021/jp407494v L3 - http://pubs.acs.org/doi/abs/10.1021/jp407494v M3 - 10.1021/jp407494v UR - http://dx.doi.org/10.1021/jp407494v N2 - The recently reported crystal structure of the Au28(TBBT)20 cluster (TBBT: para-tert-butylbenzenethiolate) is analyzed with (Time-Dependent-) Density Functional Theory (TD-DFT). Bader charge analysis reveals a novel trimeric Au3(SR)4 binding motif. The cluster can be formulated as Au14(Au2(SR)3)4(Au3(SR)4)2. The electronic structure of the Au146+ core and the ligand-protected cluster were analyzed and their stability can be explained by formation of distorted eight-electron superatoms. Optical absorption and Circular Dichroism (CD) spectra were calculated and compared to the experiment. Assignment of handedness of the intrinsically chiral cluster is possible. ID - 1374 ER -