Theoretical investigation of selected hydrogenated germanium clusters (Ge5Hn, n = 0–12) from density functional theory calculations

Abstract

ABSTRACTWe reported the selected hydrogen absorption of Ge5Hn isomers and their Ge5Hn− anions in the size range of n = 0–12 for the first time by B3LYP, BPW91, BHandHLYP and BP86 methods in combination with 6-311++G** basis sets. The optimum geometrical structure, relative stability, electronic properties and dissociation behaviour of Ge5Hn (n = 0–12) cluster and their Ge5Hn− anions were systematically analysed by a series of methods and can be applied to the study of more complex cluster systems. H bridged structure and double H bridged structures were found in the size range of n = 1–6 in neutral clusters and corresponding anion with triangular bipyramidal framework of Ge5. The visible odd-even oscillations were observed in the study of change rules with increasing size from the Δ2E(n), H-dissociation energy (De), HOMO–LUMO band-gap (Egap) and electron affinity (EA) energy. This conclusion indicated that Ge5Hn clusters with even H atoms were more stable than clusters with odd H atoms. The infrared spectra of the Ge5Hn (n = 0–12) clusters were also simulated which will further stimulate study on germanium-based nanomaterials.