Structural, energetic and magnetic properties of small Ti<Subscript>n</Subscript> (n=2–13) clusters: a density functional study

The structural, energetic, and magnetic properties of Ti<Subscript> n </Subscript> clusters (n=2 to 13 atoms) have been studied using Density Functional Theory (DFT), applying the pseudopotential LCAO method and the generalized gradient approximation for the exchange-correlation functional. The binding energy and the dissociation energy were calculated using the PBE and BLYP approximations for the exchange-correlation potential, in order to evaluate the performance of this functionals in predicting the energetic properties of small Ti clusters. The experimentally observed trend in the dissociation energy of Ti<Subscript> n </Subscript> as a function of the cluster size is reproduced by both PBE and BLYP calculations. The effects of structural distortion on the magnetism of clusters were studied comparing the ground state structure against non-distorted clusters. It was found that the structural distortion has no effect on the total magnetic moment. For all studied clusters using the BLYP functional, with exception of Ti<Subscript>6</Subscript> and Ti<Subscript>7</Subscript>, magnetism is predicted. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2010