Structural growth sequences and electronic properties of gold clusters: Highly symmetric tubelike cages

The structural growth sequences and electronic properties of AunAun (n=14+6mn=14+6m and m=0m=0, 1, 2, 3, 4, 5, 6, and 10) clusters have been investigated using the DMol33 DFT package. The structures of AunAun (n=20n=20, 26, 32, 38, 44, 50, and 74) are obtained in turn by directly adding a gold ring of six atoms on the tubelike configuration of Au14Au14 cluster. These tubelike gold clusters are all highly symmetric cages. Their average atomic coordination numbers, nearest-neighbor distances and average tube radius are very near. The average binding energies of AunAun clusters increase substantially with size n  . Au14Au14, Au26Au26, and Au44Au44 have larger energy gaps and ionization potentials than their neighboring clusters. During the studied clusters, Au74Au74 cluster has the highest average energy, ionization potential and the lowest electron affinity, which are corresponding to its highest structural and chemical stability, respectively.