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Growth pattern of doubly metal doped silicon clusters M2Sin with M2 = Mo2, Nb2, Ta2, W2, NbMo, TaW and n = 11–18. Formation of fused cages M2Si18
Ist Teil von
Chemical physics letters, 2022-01, Vol.787, p.139229, Article 139229
Ort / Verlag
Elsevier B.V
Erscheinungsjahr
2022
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
Fusion of two cages leading to M2Si18 fused cage.
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•Geometric structures of M2 Si11-18 change from a tubular shape to a cage and then a fused cage.•The fused cages M2Si18 present a novel structural motif for silicon clusters.•The fused cages M2Si18 arise from a fusion of both M@Si10 and M@Si12 prisms with addition of two Si atoms.•Formation and occupancy of electron shells contribute to the stabilization of fused cages.
Geometries of doubly transition metal doped silicon clusters M2Sin, M2 = Mo2, Nb2, Ta2, W2, NbMo, TaW were determined by DFT computations. Geometries of M2Sin in the range from 11 to 18 Si atoms change from a tubular shape to a cage and then a fused cage. The M2Si18 sizes present us with a novel structural motif, the fused cage, for silicon clusters. Such fused cages arise from a fusion of both MSi10 and MSi12 prisms followed by addition of two Si atoms. Formation and filling of electron shells contribute to the high thermodynamic stability of M2Si18 fused clusters.