Eur. Phys. J. D 64, 323-329 (2011)
https://doi.org/10.1140/epjd/e2011-20018-3

Regular Article

Geometries and electronic properties of Nb_nV^(0, ±1) (n = 1−6) clusters studied by density-functional theory

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

^a e-mail: leiyan7803@126.com

Received: 11 January 2011
Received in final form: 15 March 2011
Published online: 17 August 2011

Abstract

Using density functional theory (DFT) with valence basis set LANL2TZ to study the relative stabilities and electronic properties of the most stable structures of Nb_nV^(0, ±1) (n = 1−6) clusters. The ground state structures of Nb_nV ^(0, ±1) keep the similar geometric structure as the host Nb_n clusters. The doping of vanadium atom enhances the chemical activities of Nb_n clusters. The Nb₃V and Nb₆V are more stable than other clusters. The average binding energy of charged systems (Nb_nV⁺ and Nb_nV⁻ clusters) are generally larger than neutral Nb_nV clusters natural population analysis shows that there are charge transfers from niobium to vanadium atoms in the small Nb₁₋₄V, however, for larger clusters (Nb₅V and Nb₆V), the charge transfers are from vanadium to niobium atoms. The vertical and adiabatic ionization potentials (VIP and AIP) are estimated and the vertical one is more close to experimental results.