Geometries and Electronic Properties of the Tungsten-Doped Germanium Clusters:  WGe_n (n = 1−17)

Abstract

Geometries associated with relative stabilities, energy gaps, and polarities of W-doped germanium clusters have been investigated systematically by using density functional theory. The threshold size for the endohedral coordination and the critical size of W-encapsulated Gen structures emerge as, respectively, n = 8 and n = 12, while the fullerene-like W@Ge(n) clusters appears at n = 14. The evaluated relative stabilities in term of the calculated fragmentation energies reveal that the fullerene-like W@Ge(14) and W@Ge(16) structures as well as the hexagonal prism WGe(12) have enhanced stabilities over their neighboring clusters. Furthermore, the calculated polarities of the W@Ge(n) reveal that the bicapped tetragonal antiprism WGe(10) is a polar molecule while the hexagonal prism WGe(12) is a nonpolar molecule. Moreover, the recorded natural populations show that the charges transfer from the germanium framework to the W atom. Additionally, the WGe(12) cluster with large highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap, large fragmentation energy, and large binding energy is supposed to be suitable as a building block of assembly cluster material. It should be pointed out that the remarkable features of W@Ge(n) clusters above are distinctly different from those of transition metal (TM) doped Ge(n) (TM = Cu and Ni) clusters, indicating that the growth pattern of the TMGe(n) depends on the kind of doped TM impurity.

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