  The stability and structures of Titanium-doped Gold clusters AunTi (n=2-16)
are studied under the relativistic all-electron density-functional
calculations. It is found that the most stable structures of AunTi clusters
with n=2-7 are 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 gold cage structure with Ti atom locating at the center. The
size-dependence of cluster properties such as binding energy, energy gaps,
ionization potentials, and electron affinities have been calculated and
analyzed. The Au14Ti cluster is found to have special stability, which may be
due to the electron shell effects. Further calculations are performed to study
cluster-cluster interaction between two Au14Ti clusters.
