Abstract
Double vanadium atoms doped silicon clusters V2Sin (n ≤ 12) and their anionic species were investigated using the Perdew–Burke–Enzerhof (PBE) method combined with the ABCluster algorithm. The growth patterns of the most stable structures of neutral V2Sin and their anions are seen to derive from V2Sin-1 by absorbing a silicon atom. Their simulated photoelectron spectroscopy (PES), vertical detachment energy (VDE), adiabatic electron affinity (AEA), relative stability, and charge transfer were also calculated. With the exception of V2Si3, the average absolute errors of VDE and AEA are 0.12 and 0.165 eV compared with the available experimental values. Both neutral and anionic V2Si10 clusters possessed high stability and low chemical reactivity. Compared with neutral molecules, the 3d orbital of negatively charged ions had fewer electrons due to the arrangement of extra-nuclear electrons in anionic clusters belonging to the open-shell.
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