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Physical Chemistry

Multicenter Bonds Define Golden Cages

A theoretical method breaks down the bonding in gold clusters to one electron pair shared between four atoms in tetrahedral units

by Stephen K. Ritter
December 22, 2008 | APPEARED IN VOLUME 86, ISSUE 51

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Credit: Dmitry Zubarev
The hollow Au20 cluster (left) and the 10 AdNDP-generated four-center, two-electron bonds (right).
Credit: Dmitry Zubarev
The hollow Au20 cluster (left) and the 10 AdNDP-generated four-center, two-electron bonds (right).

A theoretical method devised by Dmitry Yu. Zubarev and Alexander I. Boldyrev of Utah State University has permitted the scientists to decipher the chemical bonding pattern in small hollow gold clusters (J. Phys. Chem. A, DOI: 10.1021/jp808103t). Gold clusters have stimulated a boom in the design of molecular electronics and nanocatalysts. Unraveling how the clusters are built is expected to provide information on structure-activity relationships to help advance those applications. Earlier this year, Zubarev and Boldyrev reported a new algorithm, named adaptive natural density partitioning (AdNDP), which partitions the electron density of a molecule into electron pairs per the smallest possible molecular fragment (Phys. Chem. Chem. Phys. 2008, 10, 5207). The researchers applied AdNDP to the pyramid-shaped Au20 cluster and found that 20 valence electrons form 10 four-center, two-electron bonds—where four gold atoms share an electron pair. The pattern represents one bond for each four-atom tetrahedral unit that exists in the cluster. This bonding picture explains the overall tetrahedral shape of Au20, the researchers say, and establishes the four-atom unit as the likely building block of other gold clusters.

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