Eur. Phys. J. D 55, 111-120 (2009)
https://doi.org/10.1140/epjd/e2009-00177-6

A DFT study on small M-doped titanium (M = V, Fe, Ni) clusters: structures, chemical bonds and magnetic properties

Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, Sichuan, P.R. China

Corresponding author: ^a sdjgdu@yahoo.cn

Received: 16 March 2009
Revised: 1 May 2009
Published online: 23 June 2009

Abstract

The equilibrium structures, electronic properties of bimetallic Ti_1-4M (M=V, Fe, Ni) clusters are investigated by using the density functional method within generalized gradient approximation in conjunction with the valence basis set. Considering the spin multiplicity effect, the geometries with different spins are optimized to find the ground states. For the ground states, the natural bonding orbital analysis (NBO) is performed and shows that the 4s electrons always transfer to the 3d orbital in the bonding atoms so that 4s and 3d orbitals hybridize with each other. The electron transfers from Ti atoms to the `impurity' atoms (V, Fe, and Ni) are also found. The two kinds of electron transfer mechanisms are considered to be the contributor for the stabilities of the studied clusters. The Wiberg bond order and AIM (atoms in molecules) analyses indicate that the relative stabilities of chemical bonds are: . The spin magnetic moments are found to be mostly located at Ti atoms. Several clusters like Ti₂V, Ti₃V, Ti₃Ni and Ti₄Ni present the high moments.