Abstract
The 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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GAMESS version of 19 May 2004 (R4); details may be found in M.W. Schmidt et al., J.comput. Chem. 14, 1347 (1993) and References therein.
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Pozhar, L.A., Yeates, A.T., Szmulowicz, F. et al. Magneto-Optical Properties of Small Atomic Clusters of Ga and In with As, V and Mn. MRS Online Proceedings Library 906, 105 (2005). https://doi.org/10.1557/PROC-0906-HH01-05
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DOI: https://doi.org/10.1557/PROC-0906-HH01-05