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Experimental Charge Densities of Semiconducting Cage Structures Containing Alkaline Earth Guest Atoms
Author(s) -
Bentien Anders,
Palmqvist Anders E. C.,
Bryan J. Daniel,
Latturner Susan,
Stucky Galen D.,
Furenlid Lars,
Iversen Bo B.
Publication year - 2000
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20001016)39:20<3613::aid-anie3613>3.0.co;2-d
Subject(s) - xanes , electron , alkaline earth metal , clathrate hydrate , electron density , atomic physics , thermoelectric effect , charge density , crystallography , density functional theory , cage , materials science , chemistry , molecular physics , chemical physics , computational chemistry , physics , alkali metal , spectral line , mathematics , organic chemistry , quantum mechanics , astronomy , hydrate , combinatorics , thermodynamics
That guest atoms donate electrons to framework atoms is a generally accepted concept. Nevertheless, evidence for the presence of neutral guest atoms in thermoelectric clathrate structures is presented in the form of experimental X‐ray charge density analysis and X‐ray absorption near‐edge structure (XANES) data. The picture shows the deformation density (DD) determined by the maximum entropy method for Ba 8 Ga 16 Ge 30 ; the DD shows that both the Ba guest atoms are disordered.