Structure, Stability, and Electronic and Magnetic Properties of VGen (n=1-19) Clusters

C. Siouani (1) , S. Mahtout (1) , S. Safer (1) , Franck Rabilloud (2)

1 UB - Université Abderrahmane Mira [Université de Béjaïa] = University Abderrahmane Mira [University of Béjaïa]
2 ILM - Institut Lumière Matière [Villeurbanne]

We systematically study the equilibrium geometries, electronic and magnetic properties of Ge_n+1 and VGe_n (n = 1-19) clusters using the density functional theory approach (DFT) within the generalized gradient approximation (GGA). Endohedral structures in which the vanadium atom is encapsulated inside a Ge_n cage are predicted to be favored for n ≥ 10. The dopant V atom in the Ge_n clusters has not an immediate effect on the stability of small germanium clusters (n<6) but it largely contributes to strengthen the stability for n ≥ 7. Our study enhances the large stability of the VGe₁₄ cluster which presents an O_h symmetry cage-like geometry and a peculiar electronic structure in which the valence electrons of V and Ge atoms are delocalized and exhibit a shell structure associated to the quasi-spherical geometry. Consequently, this cluster is proposed to be a good candidate to be used as the building blocks for developing new materials. The cluster size dependence of the stability, the vertical ionization potentials and electron affinities of Ge_n+1 and VGe_n are presented. Magnetic properties and the partial density of states of the most stable VGe_n clusters are also discussed.

Mots clés: Group theory; Chemical structure; Cluster structure; Cluster chemistry; Stability

Domaines: Chimie; Physique [physics]; Sciences de l'ingénieur [physics]

C. Siouani, S. Mahtout, S. Safer, Franck Rabilloud. Structure, Stability, and Electronic and Magnetic Properties of VGen (n=1-19) Clusters. Journal of Physical Chemistry A, 2017, 121, pp.3540-3554. ⟨10.1021/acs.jpca.7b00881⟩. ⟨hal-02295188⟩