Observable structures of small neutral and anionic gold clusters

Chemistry. 2012 Oct 8;18(41):13203-7. doi: 10.1002/chem.201200771. Epub 2012 Aug 31.


Since gold clusters have mostly been studied theoretically by using DFT calculations, more accurate studies are of importance. Thus, small neutral and anionic gold clusters (Au(n) and Au(n)(-) , n = 4-7) were investigated by means of coupled cluster with singles, doubles, and perturbative triple excitations [CCSD(T)] calculations with large basis sets, and some differences between DFT and CCSD(T) results are discussed. Interesting isomeric structures that have dangling atoms were obtained. Structures having dangling atoms appear to be stable up to n = 4 for neutral gold clusters and up to n = 7 for anionic clusters. The relative stabilities and electronic properties of some isomers and major structures are discussed on the basis of the CCSD(T) calculations. This accurate structure prediction of small gold clusters corresponding to experimental photoelectron spectral peaks is valuable in the field of atom-scale materials science including nanocatalysts.