Structure prediction of Au(44)(SR)(28): a chiral superatom cluster

The structure of a thiolate-protected Au44 cluster, [Au44(SR)28], is theoretically predicted via density functional theory calculations. Au44(SR)28 is predicted to contain a "two-shell" face-centered-cubic type of Au kernel and possess chirality. The predicted cluster structure is validate...

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Bibliographic Details
Published in:Journal of the American Chemical Society 2013-12, Vol.135 (51), p.19060-19063
Main Authors: Pei, Yong, Lin, Sisi, Su, Jingcang, Liu, Chunyan
Format: Article
Language:English
Online Access:Get full text
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Summary:The structure of a thiolate-protected Au44 cluster, [Au44(SR)28], is theoretically predicted via density functional theory calculations. Au44(SR)28 is predicted to contain a "two-shell" face-centered-cubic type of Au kernel and possess chirality. The predicted cluster structure is validated by comparison of optical absorption properties between theory and previous experiments, as well as energy evaluations. Based on the predicted cluster structure, the magic stability of Au44(SR)28 is understood from the superatom electronic configuration and formation of a unique double-helix superatom network inside.
ISSN:1520-5126
DOI:10.1021/ja409788k