A new magic titanium-doped gold cluster and orientation dependent cluster-cluster interaction.

The stability and structures of titanium-doped gold clusters AunTi (n=2–16) are studied by the relativistic all-electron density-functional calculations. The most stable structures for AunTi clusters with n=2–7 are found to be planar. A structural transition of AunTi clusters from two-dimensional to three-dimensional geometry occurs at n=8, while the AunTi (n=12–16) prefer a gold cage structure with Ti atom locating at the center. Binding energy and second-order energy differences indicate that the Au14Ti has a significantly higher stability than its neighbors. A high ionization potential, low electron affinity, and large energy gap being the typical characters of a magic cluster are found for the Au14Ti. For cluster-cluster interaction between magic transition-metal-doped gold clusters, calculations were performed for cluster dimers, in which the clusters have an icosahedral or nonicosahedral structure. It is concluded that both electronic shell effect and relative orientation of clusters are responsible for the cluster-cluster interaction. [ABSTRACT FROM AUTHOR]