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- W2007308742 abstract "We report calculations of energy levels and the charge and spin densities for small free (not embedded) clusters of iron atoms. Our method uses spin-density-functional theory in the local approximation. Single-particle functions are expanded in a basis set of symmetrized linear combinations of Gaussian orbitals. Matrix elements of the electrostatic potential are computed with the aid of a fit to the electron density, again with the use of symmetrized combinations of Gaussian orbitals. The matrix elements of the exchange-correlation potential are evaluated by direct numerical integration using a grid developed for this purpose. The clusters considered are ${mathrm{Fe}}_{7}$, ${mathrm{Fe}}_{9}$, and ${mathrm{Fe}}_{15}$. Our results are compared with those obtained by other calculational procedures. The ionization potential of the ${mathrm{Fe}}_{9}$ cluster is determined by a transition-state calculation and is compared with experiment." @default.
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- W2007308742 date "1984-08-15" @default.
- W2007308742 modified "2023-09-27" @default.
- W2007308742 title "Electronic structure of small iron clusters" @default.
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- W2007308742 doi "https://doi.org/10.1103/physrevb.30.1724" @default.
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