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

Abstract

Abstract The structural growth sequences and electronic properties of Au n ( n = 14 + 6 m and m = 0 , 1, 2, 3, 4, 5, 6, and 10) clusters have been investigated using the DMol 3 DFT package. The structures of Au n ( n = 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 Au 14 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 Au n clusters increase substantially with size n. Au 14 , Au 26 , and Au 44 have larger energy gaps and ionization potentials than their neighboring clusters. During the studied clusters, Au 74 cluster has the highest average energy, ionization potential and the lowest electron affinity, which are corresponding to its highest structural and chemical stability, respectively.