A density-functional study of small titanium clusters

The atomic structures and electronic properties of small Ti-N (N=2-10) clus ters have been studied by using the density-functional theory with a local spin density approximation. We find that the inner-shells (3s3p) of the tit anium atom plays an important role in the formation of the small clusters. We have obtained the ground state of titanium clusters, Ti-7 is found to be a magic cluster, which is in good agreement with the experimental results. Starting with Ti-8 cluster some features of the electronic structure of th e titanium bulk have been developed. The ionization potentials and magnetic moments for these small titanium clusters are also presented. (C) 2000 Ame rican Institute of Physics. [S0021- 9606(00)30544-X].