Scientific article
English

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

Published inThe journal of physical chemistry. A, vol. 117, no. 40, p. 10526-10533
Publication date2013
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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Citation (ISO format)
KNOPPE, Stefan et al. Electronic Structure and Optical Properties of the Thiolate-Protected Au28(SMe)20 Cluster. In: The journal of physical chemistry. A, 2013, vol. 117, n° 40, p. 10526–10533. doi: 10.1021/jp407494v
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Journal ISSN1089-5639
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