The Geometries and Stabilities of Neutral and Anionic Vanadium Doped Germanium Clusters VGen0/-( n = 9 - 13): Density Functional Theory Investigations
Authors: Huu Tho Nguyen , Tu Trang Thanh , Nhan Trac Minh , Cam Pham Hong , Thi Pham Thi 
Published: March 2019

The geometries, stabilities of VGen0/- (n = 9 - 13) clusters were systematically studied by the density functional theory (DFT) using the BP86 functional and LANL2DZ basis set. Several possible multiplicities of each cluster were tested to determine the most stable structure among the isomers. The average binding energy per atom, fragmentation energy, second order energy difference and HOMO-LUMO gaps were evaluated. The results indicated that the neutral and anionic clusters possess higher stability when n = 10 and 12. The vertical detachment energy (VDE) and adiabatic detachment energy (ADE) were also calculated for anionic cluster to investigate their stabilities. Among neutral clusters, VGe10 had both the highest vertical ionization potential (VIP) and chemical hardness.

Keywords

BP86/LANL2DZ, binding energy, VGen0/- clusters, structure of clusters

References

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