ELECTRON LOCALIZATION IN SOLID-STATE STRUCTURES OF THE ELEMENTS

ELECTRON LOCALIZATION IN SOLID-STATE STRUCTURES OF THE ELEMENTS - THE DIAMOND STRUCTURE.

Savin A., Jepsen O., Flad J., Andersen O. K., Preuss H., Vonschnering H. G.

Univ Stuttgart Inst Theoret Chem W-7000 Stuttgart 80 Germany
Max Planck Inst Festkorperforsch W-7000 Stuttgart 80 Germany

To determine solid-state structures, the electron localization function (ELF) must be interpreted somewhat differently than for molecules. The example of the diamond structures of C (right, top), Si, Ge, and alpha- and beta-Sn (right, bottom) show clearly that ELF depicts the electronic changes in regional space as the covalent bond gives way to metallic bonding.

Angewandte Chemie, International Edition in English, 31 187-188, 1992.

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