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 Ga n +1 and doped Ga n Ti (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 Ga n +1 and doped Ga n Ti( 0, ±1) ( n = 1–10) clusters by optimizing the bond length and bond angle of various structural isomers. With increasing cluster size, the Ga n Ti (0, ±1) clusters tend to adopt compact structures, and the ground state structures of Ga n Ti ±1 keep the similar geometric structure as the Ga n Ti clusters. When the number of Ga atom is even, the natural population analysis of Ga n Ti − clusters possess high charges transfer. In order to study the stability of cluster, the average binding energies per atom ( E b /atom), fragmentation energies ( E f ), second-order differences of total energies (Δ 2 E ) of host Ga n +1 and doped Ga n Ti (0, ±1) ( n = 1–10) clusters are studied. The calculation results of fragmentation energies of Ga n +1 clusters present a leaping odd–even oscillatory behavior from n = 1 to n = 10. Furthermore, the calculated HOMO–LUMO gaps of Ga n Ti clusters are distinctly higher than those of Ga n +1 clusters, except for Ga 3 Ti 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.