Structural and bonding properties of small TiGen− (n = 2–6) clusters: photoelectron spectroscopy and density functional calculations

Abstract

A number of small TiGe_n⁻ (n = 2–6) clusters were investigated using anion photoelectron spectroscopy and density functional theory calculations. Their structures were determined by comparison of the theoretical vertical detachment energies and simulated spectra of the low-lying isomers with the experimental results. The most stable structure of TiGe_n⁻ (n = 2–6) clusters can be considered as a Ti atom substituting one of the Ge atoms in the corresponding Ge_n+1 cluster or a Ti atom capping a Ge_n cluster. The HOMOs of TiGe_n⁻ (n = 2–6) clusters are mainly localized on the Ti atom and the Ge atoms interacting directly with the Ti atom.