Eur. Phys. J. D (2017) 71: 82
https://doi.org/10.1140/epjd/e2017-70589-8

Regular Article

Structural, electronic and magnetic properties of Ti_n Mo (n = 1 − 7) clusters^*

College of Materials Science and Engineering, Sichuan University, No. 24 South Section 1, Yihuan Road, 610065 Chengdu, P.R. China

^a e-mail: shengyong69@163.com

Received: 22 September 2016
Received in final form: 6 November 2016
Published online: 6 April 2017

Abstract

The ground state structures of Ti_nMo and Ti_n+1 (n = 1 − 7) clusters and their structural, electronic and magnetic properties are investigated with the density functional method at B3LYP/LanL2DZ level. One Mo atom substituted Ti_n+1 structure is the dominant growth pattern, and the Ti_nMo clusters exhibit enhanced structural stabilities according to the averaged binding energies. The electronic properties are also discussed by investigating chemical hardness and HOMO-LUMO energy gap. The results reveal that Ti₃Mo and Ti₅Mo keep higher chemical stabilities when compared with the other clusters. For all the studied clusters, the Mo atoms always get electrons from Ti atoms and present negative charges. Moreover, the doping of Mo in the bare titanium clusters can alter the magnetic moments of them. Ti₃Mo and Ti₅Mo show relatively large total magnetic moments, which may be related to the presence of exchange splitting behavior in their densities of states.