Abstract
The structure and spin moments of iron-silicon clusters FeSi n are calculated by a multiconfigurational self-consistent field (MCSCF) method in order to refine the spin moments in the ground state and their changes during the transition from the ground electronic state to excited ones. Transition energies to the first singlet state are obtained for the first time; the degree of stability of magnetic properties with temperature is evaluated in a wide range. The limiting number of silicon atoms, which corresponds to the disappearance of the cluster magnetic moment is found. The non-empirical calculation is compared with the data of the elecron density functional method in its different variants. The presence of iron-silicon clusters in the substance can be the reason for a local alteration of the magnetic field.
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Original Russian Text © 2015 K. V. Simon, A. V. Tulub.
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Translated from Zhurnal Strukturnoi Khimii, Vol. 56, No. 1, pp. 7–15, January–February, 2015.
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Simon, K.V., Tulub, A.V. Structure and magnetic properties of iron-silicon clusters in a multiconfigurational calculation. J Struct Chem 56, 1–9 (2015). https://doi.org/10.1134/S0022476615010011
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DOI: https://doi.org/10.1134/S0022476615010011