Abstract

SOSA-HERNANDEZ, Elisa M.  and  ALVARADO LEYVA, Pedro G.. Estudio del magnetismo de estructuras estables de pequeños cúmulos de titanio a través de la Teoría de la Funcional de la Densidad. Superf. vacío [online]. 2010, vol.23, n.2, pp.27-30. ISSN 1665-3521.

We present results of the optimum geometries of small Ti_n (n < 7) clusters using ab-initio methods through the density functional theory using the SIESTA code. The ground state structures of titanium clusters prefer three dimensional geometrical configurations and with high coordination number. The average binding energy, the average bond length and the average magnetic moment are calculated. Our results show that the magnetic behavior is present for Ti_n clusters with n < 5. For n = 2-4 the magnetic order into the cluster is ferromagnetic-like, for n = 5 the magnetic order is antiferromagnetic-like, whereas for n=6 and n=7, our results show the absence of magnetic order.

Keywords : DFT calculations; Local magnetic moments; Optimized geometries.