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Growth Behavior and Electronic Structure of Noble Metal-Doped Germanium Clusters

Abstract : Structures, energetics and electronic properties of noble metal-doped germanium (MGen with M = Cu, Ag, Au; n=1-19) clusters are systematically investigated by using the density-functional theory (DFT) approach. The endohedral structures in which the metal atom is encapsulated inside a germanium cage appear at n = 10 when the dopant is Cu, and n = 12 for M = Ag and Au. While Cu doping enhances the stability of the corresponding germanium frame, the binding energies of AgGen and AuGen are always lower than those of pure germanium clusters. Our results highlight the great stability of the CuGe10 cluster in a D4d structure, and to a lesser extent that of AgGe15 and AuGe15 which exhibits a hollow cage-like geometry. The sphere-type geometries obtained for n = 10-15 present a peculiar electronic structure in which the valence electrons of the noble metal and Ge atoms are delocalized and exhibit a shell structure associated with the quasi-spherical geometry. It is found that the coinage metal is able to give both sand d-type electrons to be reorganized together with the valence electrons of Ge atoms through a pooling of electrons. The cluster size dependence of the stability, the frontier orbital energy gap, the vertical ionization potentials, and electron affinities are given.
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S. Mahtout, C. Siouani, Franck Rabilloud. Growth Behavior and Electronic Structure of Noble Metal-Doped Germanium Clusters. Journal of Physical Chemistry A, American Chemical Society, 2018, 122, pp.662-677. ⟨10.1021/acs.jpca.7b09887⟩. ⟨hal-02290276⟩



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