In search of a structural model for a thiolate-protected Au38 cluster

Details In search of a structural model for a thiolate-protected Au38 cluster In search of a structural model for a thiolate-protected Au38 cluster

2008-03-31

arxiv.org/abs/0804.0018v2

Physics

Chemical Physics

revised: added 1 figure and 1 scheme and discussion; 23 pages, 3 schemes, 5 figures, resubmitted to J. Phys. Chem. C

Scientific paper

The structure of thiolate-protected gold cluster Au38(SR)24 has not been determined experimentally and the best available signature is its measured optical spectrum. Using this signature and energetic stability as criteria and SCH3 for SR, we compare four candidate structures: two from others and two we obtained. Our models are distinct from others in that thiolate groups form monomers and dimers of the staple motif (a nearly linear RS-Au-SR bonding unit). We examine the energetics and electronic structures of the four structures with density functional theory (DFT) and compute their optical spectra with time-dependent DFT. We show that our dimer-dominated model is over 2.6 eV lower in energy than the two models from others and 1.3 eV lower than our previous monomer-dominated model. The dimer-dominated model also presents good agreement with experiment for optical absorption.

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