Abstract
The atomic structures and electronic properties of small TiN (N=2–10) clusters have been studied by using the density-functional theory with a local spin density approximation. We find that the inner-shells (3s3p) of the titanium atom plays an important role in the formation of the small clusters. We have obtained the ground state of titanium clusters, Ti7 is found to be a magic cluster, which is in good agreement with the experimental results. Starting with Ti8 cluster some features of the electronic structure of the titanium bulk have been developed. The ionization potentials and magnetic moments for these small titanium clusters are also presented.
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