ausblenden:
Schlagwörter:
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Zusammenfassung:
The structure of PdGa5 is characterized by a framework of condensed
bicapped tetragonal antiprisms [PdGa10]. The appropriate symmetry
governed periodic nodal surface (PNS) divides the space into two
labyrinths, The atoms of the coordination polyhedra are located in one
labyrinth or are close to the surface. The second labyrinth seems to be
''empty''. The electron localization function (ELF) calculated by the
TB-LMTO method, shows that the ''empty'' labyrinth contains the regions
with high ELF values. These regions are related to inter-polyhedral
Ga-Ga bonds forming Ga-4 squares. The vertices of eight covalently
bonded Ga-4 squares build tetragonal antiprisms which are centered by Pd
atoms. High electron density but tow ELF values inside these
coordination polyhedra of Pd represent regions of delocalized
(metal-like) electrons. Thus, the PNS separates the regions of different
bonding character. Some relations to stuffed derivatives of the PdGa5
structure are discussed.
