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Based on the density functional theory, Δ 2E ( n ),  De ,  Egap  and  EA  of hydrogen germanide clusters were studied and discussed. The selective hydrogen absorption of the isomers and anions of GemHn( m  = 3–4,  n  = 0–10) was investigated. The relative stability, electrical properties, optimal geometry of GexHyclusters and their anions were systematically analysed. The results showed that the growth rule of GemHn( 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 Ge 4 Hn( n  = 0–10) cluster was Ge 4 H 10 . 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. HighlightsSelected hydrogen absorption of Ge 3–4 Hn( n  = 0–10) isomers and their Ge 3–4 Hn–  anions were theoretically investigated by DFT.H -bridged structure and double H-bridged structures were found in the Ge 3–4 Hnclusters in the range of  n  = 1–6.The geometrical structure, relative stability, electronic properties and dissociation behaviour of Ge 3–4 Hn( n  = 0–10) cluster and their Ge 3–4 Hn–  anions were systematically analysed by a series of methods.The infrared spectra of the Ge 3–4 Hn( n  = 0–10) clusters was also simulated for further stimulated study. Selected hydrogen absorption of Ge 3–4 Hn( n  = 0–10) isomers and their Ge 3–4 Hn–  anions were theoretically investigated by DFT. H -bridged structure and double H-bridged structures were found in the Ge 3–4 Hnclusters in the range of  n  = 1–6. The geometrical structure, relative stability, electronic properties and dissociation behaviour of Ge 3–4 Hn( n  = 0–10) cluster and their Ge 3–4 Hn–  anions were systematically analysed by a series of methods. The infrared spectra of the Ge 3–4 Hn( n  = 0–10) clusters was also simulated for further stimulated study.

molecular physics

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