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Geometrical and electronic properties of Ge[Formula: see text]V[Formula: see text] clusters containing 1–9 Ge atoms and one V atom are calculated by using density functional theory (DFT) at the B3LYP level and the LanL2DZ basis sets. The growth pattern behavior, natural population analysis, relative stability, electronic property and magnetism of these clusters are discussed in detail. The calculation results of the geometrical show that the relative stable structures of Ge[Formula: see text]V[Formula: see text] clusters adopt 3D structures from [Formula: see text] to [Formula: see text]. The results of natural population analysis show that electrons transfer from the Ge atoms to the V atoms when [Formula: see text] while the electrons transfer from the V atoms to the Ge atoms when [Formula: see text]. The Ge[Formula: see text]V[Formula: see text] clusters possess higher stability and the GeV[Formula: see text], Ge3V[Formula: see text], Ge5V[Formula: see text], Ge7V[Formula: see text], and Ge9V[Formula: see text] have larger HOMO–LUMO gaps. Furthermore, the VIPs of Ge[Formula: see text]V clusters show a reverse trend in contrast to the AIPs.

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