DFT Study of Small Gold Clusters, Au n (2≤ n ≤ 6): Stability and Charge Distribution Using M08-SO Functional

Abstract

We have investigated the more stable structures for small gold clusters, Aun (2≤ n ≤ 6), using the density functional theory method. Two functionals used in the literature, the well-known B3LYP and M06-L, were compared with the one that has not been used for this system yet, M08-SO, and the results for dimer were compared with experimental data. It was found that M08-SO gives the best results for the effective core potential and basis set tested. Therefore, the functional M08-SO was used for other structures. The planar geometries were found to have the lowest energies. After the geometry optimization, Mulliken populational analysis (MPA) and natural populational analysis (NPA) were carried out and the results for charge distribution in gold trimer and tetramer were compared with data found in literature. The MPA calculation does not give results in agreement with the literature. On the other hand, the NPA calculation gives coherent data. The results showed that the charge distribution will not always predict the more favorable site of interaction.