Geometrical, thermochemistry and electronic properties of hydrogenated germanium clusters (Ge m H n , m = 3–4, n = 0–10) and their anions

ABSTRACT Based on the density functional theory, Δ2 E(n), De, E gap and EA of hydrogen germanide clusters were studied and discussed. The selective hydrogen absorption of the isomers and anions of Ge m H n (m = 3–4, n = 0–10) was investigated. The relative stability, electrical properties, optimal geometry of Ge x H y clusters and their anions were systematically analysed. The results showed that the growth rule of Ge m H n (m = 3–4, n = 0–10) clusters was hydrogenation. The structure of quaternion ring expanded gradually and finally formed chain structures. The stability of clusters with even hydrogen atom was higher than that with odd hydrogen atom. The results showed that the most stable structure in Ge4H n (n = 0–10) cluster was Ge4H10. With the increasing number of hydrogen atoms, the stable structure of the cluster eventually tended to be chain-like. From the calculated results, we found that clusters with even hydrogen atoms existed larger energy gaps than that with odd hydrogen atoms, which indicated that the clusters with even hydrogen atoms had higher chemical stability than that with odd hydrogen atoms. And the result was consistent with its dissociation energy. Highlights Selected hydrogen absorption of Ge3–4H n (n = 0–10) isomers and their Ge3–4H n – anions were theoretically investigated by DFT. H -bridged structure and double H-bridged structures were found in the Ge3–4H n clusters in the range of n = 1–6. The geometrical structure, relative stability, electronic properties and dissociation behaviour of Ge3–4H n (n = 0–10) cluster and their Ge3–4H n – anions were systematically analysed by a series of methods. The infrared spectra of the Ge3–4H n (n = 0–10) clusters was also simulated for further stimulated study. GRAPHICAL ABSTRACT