Geometric and electronic properties of titanium clusters studied by ultrasoft pseudopotential

The structural and electronic properties of titanium clusters are studied by the plane-wave ultrasoft pseudopotential method with the generalized gradient approximation. The equilibrium geometries Tin (n=2–14, 19, 55) clusters are determined by optimizing the bond length of various structural isomers under a symmetric constraint. Pentagonal growth patterns are found for small Tin clusters and the theoretical binding energies are in reasonable agreement with experimental results on Tin+. The electron density of state of Tin clusters shows a rapid convergency towards bulk bands, which agrees with the photoelectron spectra of Ti clusters.