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Electronic Structure and Optical Properties of the Thiolate-Protected Au28(SMe)20 Cluster

Malola, Sami
Lehtovaara, Lauri
Häkkinen, Hannu
Published in Journal of Physical Chemistry. A. 2013, vol. 117, no. 40, p. 10526-10533
Abstract 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.
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Other version: http://pubs.acs.org/doi/abs/10.1021/jp407494v
Research group Groupe Bürgi
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KNOPPE, Stefan et al. Electronic Structure and Optical Properties of the Thiolate-Protected Au28(SMe)20 Cluster. In: Journal of Physical Chemistry. A, 2013, vol. 117, n° 40, p. 10526-10533. https://archive-ouverte.unige.ch/unige:30762

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Deposited on : 2013-10-28

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