Abstract
The equilibrium geometry and electronic structure of the main structural fragment of an Al0.86Mn0.14quasicrystal—the Mackay icosahedral cluster consisting of 54 atoms—are calculated by the restricted Hartree–Fock method. The charge transfer from manganese atoms to aluminum atoms is revealed. The energy diagrams of the contributions of the valence atomic orbitals to the molecular orbitals of the cluster are constructed.
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Boldenkov, O.Y., Mitrokhin, Y.S. A Hartree–Fock Calculation of the Geometry and Electronic Structure of an Al42Mn12Cluster. Glass Physics and Chemistry 27, 128–131 (2001). https://doi.org/10.1023/A:1011380326604
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DOI: https://doi.org/10.1023/A:1011380326604