Abstract
AbstractThe Hartree-Fock (HF) method is used to synthesize virtually (i.e., fundamental theory-based, computationally) small stable atomic clusters of Ga and In with As and V, and an In-based cluster with As and Mn. The electronic energy level structures (ELSs), optical transition energies (OTEs), and charge/spin density distributions of these clusters have been analyzed. It has been shown that the spin of such clusters is collectivized, and that this collectivization is responsible for a dramatic drop in the clusters’ OTEs as compared to those of similar pyramidal clusters that do not contain “magnetic” atoms.
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