Experimental charge densities of semiconducting cage structures containing alkaline earth guest atoms

Anders Bentien; Anders E.C. Palmqvist; J. Daniel Bryan; Susan Latturner; Galen D. Stucky; Lars Furenlid; Bo B. Iversen

doi:10.1002/1521-3773(20001016)39:20<3613::AID-ANIE3613>3.0.CO;2-D

Experimental charge densities of semiconducting cage structures containing alkaline earth guest atoms

Anders Bentien, Anders E.C. Palmqvist, J. Daniel Bryan, Susan Latturner, Galen D. Stucky, Lars Furenlid, Bo B. Iversen

Research output: Contribution to journal › Article › peer-review

55 Scopus citations

Abstract

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 Ba₈Ga₁₆Ge₃₀; the DD shows that both the Ba guest atoms are disordered.

Original language	English (US)
Pages (from-to)	3613-3616
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	39
Issue number	20
DOIs	https://doi.org/10.1002/1521-3773(20001016)39:20<3613::AID-ANIE3613>3.0.CO;2-D
State	Published - Oct 16 2000

Keywords

Charge density
Clathrates
Host-guest chemistry
Thermoelectricity
X-ray absorption spectroscopy

ASJC Scopus subject areas

Catalysis
General Chemistry

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10.1002/1521-3773(20001016)39:20<3613::AID-ANIE3613>3.0.CO;2-D

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title = "Experimental charge densities of semiconducting cage structures containing alkaline earth guest atoms",

abstract = "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 Ba8Ga16Ge30; the DD shows that both the Ba guest atoms are disordered.",

keywords = "Charge density, Clathrates, Host-guest chemistry, Thermoelectricity, X-ray absorption spectroscopy",

author = "Anders Bentien and Palmqvist, \{Anders E.C.\} and Bryan, \{J. Daniel\} and Susan Latturner and Stucky, \{Galen D.\} and Lars Furenlid and Iversen, \{Bo B.\}",

year = "2000",

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doi = "10.1002/1521-3773(20001016)39:20<3613::AID-ANIE3613>3.0.CO;2-D",

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T1 - Experimental charge densities of semiconducting cage structures containing alkaline earth guest atoms

AU - Bentien, Anders

AU - Palmqvist, Anders E.C.

AU - Bryan, J. Daniel

AU - Latturner, Susan

AU - Stucky, Galen D.

AU - Furenlid, Lars

AU - Iversen, Bo B.

PY - 2000/10/16

Y1 - 2000/10/16

N2 - 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 Ba8Ga16Ge30; the DD shows that both the Ba guest atoms are disordered.

AB - 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 Ba8Ga16Ge30; the DD shows that both the Ba guest atoms are disordered.

KW - Charge density

KW - Clathrates

KW - Host-guest chemistry

KW - Thermoelectricity

KW - X-ray absorption spectroscopy

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DO - 10.1002/1521-3773(20001016)39:20<3613::AID-ANIE3613>3.0.CO;2-D

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Experimental charge densities of semiconducting cage structures containing alkaline earth guest atoms

Abstract

Keywords

ASJC Scopus subject areas

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