Eur. Phys. J. B 76, 427-433 (2010)
https://doi.org/10.1140/epjb/e2010-00214-3

Structural, energetic and magnetic properties of small Ti_n (n = 2–13) clusters: a density functional study

¹ Centro de Investigación Científica y de Educación Superior de Ensenada, A.P. 22800, Km. 107 Carr. Tijuana-Ensenada, Ensenada, Baja California, México
² Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, A.P. 73 Cordemex 97310 Mérida, Yucatán, México
³ Facultad de Ingeniería, Universidad Autónoma de Yucatán, A.P. 150 Cordemex 97310, Mérida, Yucatán, México
⁴ Centro de Investigación en Corrosión, Universidad Autónoma de Campeche, Av. Agustín Melgar s/n, Col. Buenavista C.P. 24039, San Francisco de Campeche, , Av. Agustín Melgar s/n, Col. Buenavista C.P. 24039, San Francisco de Campeche, Campeche, México

Corresponding author: ^a gaicanto@uacam.mx

Received: 18 May 2010
Published online: 2 July 2010

Abstract

The structural, energetic, and magnetic properties of Ti_n 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_n 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 Ti₆ and Ti₇, magnetism is predicted.