Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters.

Abstract

The structural, electronic and magnetic properties of niobium- and tantalum-doped germanium clusters MGen (M = Nb, Ta and n = 1-19) were investigated by first principles calculations within the density functional theory (DFT) approach. Growth pattern behaviors, stabilities, and electronic properties are presented and discussed. Endohedral cage-like structures in which the metal atom is encapsulated are favored for n ≥ 10. The doping metal atom contributes largely to strengthening the stability of the germanium cage-like structures, with binding energy ordered as follows BE(Gen + 1) < BE (VGen) < BE(NbGen) < BE(TaGen). Our results highlight the relative high stability of NbGe15, TaGe15 and VGe14. Graphical abstract Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters.