Structures, stabilities and electronic properties of the bimetal V₂-doped Si_n (n = 1–10) clusters: a density functional investigation

Structures, stabilities and electronic properties of mixed silicon/vanadium clusters (V₂Si_n; n = 1–10) have been investigated systematically using the CALYPSO structural searching approach and density functional theory calculations. Results indicate two vanadium atoms tend to form V₂ bond encapsulated gradually into silicon cages with the increasing number of silicon atoms. Analyses of stabilities reveal that V₂Si₆ has the highest stability and the doping of two vanadium atoms makes the stabilities of silicon clusters decrease. At last, charge transfer, Mayer bond order, electron localization function, IR and Raman spectrum are operative for characterizing and rationalizing the electronic properties of doped clusters.