Geometries, stabilities, and electronic properties of small GanTi(0, ±1) (n = 1–10) clusters studied by density functional theory

Abstract

The Geometries, relative stabilities, and electronic properties of the most stable host Gan+1 and doped GanTi(0,±1) (n=1–10) clusters are studied using density functional theory (DFT) with valence basis set LANL2DZ. We determine the equilibrium geometries of host Gan+1 and doped GanTi(0,±1) (n=1–10) clusters by optimizing the bond length and bond angle of various structural isomers. With increasing cluster size, the GanTi(0,±1) clusters tend to adopt compact structures, and the ground state structures of GanTi±1 keep the similar geometric structure as the GanTi clusters. When the number of Ga atom is even, the natural population analysis of GanTi− clusters possess high charges transfer. In order to study the stability of cluster, the average binding energies per atom (Eb/atom), fragmentation energies (Ef), second-order differences of total energies (Δ2E) of host Gan+1 and doped GanTi(0,±1) (n=1–10) clusters are studied. The calculation results of fragmentation energies of Gan+1 clusters present a leaping odd–even oscillatory behavior from n=1 to n=10. Furthermore, the calculated HOMO–LUMO gaps of GanTi clusters are distinctly higher than those of Gan+1 clusters, except for Ga3Ti clusters. The size dependence of cluster’s vertical electron detachment energies (VDE), adiabatic electron affinities (AEA), and adiabatic ionization potentials (AIP), vertical ionization potentials (VIP) are discussed.