Document Type


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Journal/Book/Conference Title

The Journal of Chemical Physics





DOI of Original Publication



Originally published at

Date of Submission

October 2015


A single Au atom has been shown to behave like H in its bonding to Si in several mono- and disilicon gold clusters. In the current work, we investigate the Au∕H analogy in trisilicon gold clusters, Si3Au+∕0∕−3. Photoelectron spectroscopy and density functional calculations are combined to examine the geometric and electronic structure of Si3Au−3. We find that there are three isomers competing for the ground state of Si3Au−3 as is the case for Si3H−3. Extensive structural searches show that the potential energy surfaces of the trisilicon gold clusters (Si3Au−3, Si3Au3, and Si3Au+3) are similar to those of the corresponding silicon hydrides. The lowest energy isomers for Si3Au−3 and Si3Au3 are structurally similar to a Si3Au four-membered ring serving as a common structural motif. For Si3Au+3, the 2π aromatic cyclotrisilenylium auride ion, analogous to the aromatic cyclotrisilenylium ion (Si3H+3), is the most stable species. Comparison of the structures and chemical bonding between Si3Au+∕0∕−3 and the corresponding silicon hydrides further extends the isolobal analogy between Au and H.


Kiran, B., Li, X., Zhai, H. J., et al. Gold as hydrogen: Structural and electronic properties and chemical bonding in Si3Au3+/0/- and comparisons to Si3H3+/0/-. The Journal of Chemical Physics 125, 133204 (2006). Copyright © 2006 AIP Publishing LLC.

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