AI Article Synopsis
- The study investigated how an oxygen atom adsorbs onto gold (Au) clusters with various sizes and charges using Density Functional Theory (DFT) calculations.
- Results showed that the most stable AuO cluster structures were identified through genetic algorithm optimizations, revealing strong oxygen binding in anionic clusters.
- The research also highlighted similarities in geometry and binding energies between AuO clusters and pure Au, linking these to the clusters' reactivity and electronic properties.
Article Abstract
The adsorption behaviour of a single O atom on Au clusters (n = 1-8, q = 0, ±1) was systematically investigated by DFT calculations. Both hybrid and pure GGA functionals (B3LYP and PBE) were used to provide reliable conclusions. The most stable structures of AuO clusters were obtained by using global optimizations with a genetic algorithm. Cationic clusters tend to become three-dimensional for large clusters, as for AuO. The binding of O in AuO clusters is quite strong, especially in the anionic clusters. The O atom can be bound to one, two, or three Au atoms, obtaining nearly one electron from gold atoms. Similarities have been found between AuO and Au in terms of geometric structures and binding energies. Frontier molecular orbitals and the distribution of unpaired spin density on the O atom were discussed, both of which have a close relationship with the activity of the clusters.
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| http://dx.doi.org/10.1039/c6cp05595h | DOI Listing |
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