Guest–Framework Interaction in Type I Inorganic Clathrates with Promising Thermoelectric Properties: On the Ionic versus Neutral Nature of the Alkaline-Earth Metal Guest A in A8Ga16Ge30 (A=Sr, Ba)
1
CNR-ISTM, Istituto di Scienze e Tecnologie Molecolari via C. Golgi 19, 20133 Milano, Italy, Fax: (+39) 2-50314300
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2
Department of Chemistry & Biochemistry
3
University Of California
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4
Santa Barbara CA 93106 USA
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Publication type: Journal Article
Publication date: 2003-09-22
scimago Q1
wos Q2
SJR: 0.981
CiteScore: 6.7
Impact factor: 3.7
ISSN: 09476539, 15213765
PubMed ID:
14502642
General Chemistry
Catalysis
Organic Chemistry
Abstract
Guest neutrality refuted: Recent claims of near charge neutrality of the guest metal atoms in A8Ga16Ge30 (A=Sr,Ba) clathrates (see picture) are contradicted by the present ab initio study, which used periodical DFT calculations and atoms in molecules analysis. This work demonstrates that the guest atoms are almost completely ionized and confirm that they act as charge donors in these clathrates, which show promising thermoelectric properties. Thus, this theoretical picture is fully consistent with the Zintl-phase view that structural chemists have of these systems.
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Gatti C. et al. Guest–Framework Interaction in Type I Inorganic Clathrates with Promising Thermoelectric Properties: On the Ionic versus Neutral Nature of the Alkaline-Earth Metal Guest A in A8Ga16Ge30 (A=Sr, Ba) // Chemistry - A European Journal. 2003. Vol. 9. No. 18. pp. 4556-4568.
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Gatti C., Arrigoni F., Blake N. P., Iversen B. B. Guest–Framework Interaction in Type I Inorganic Clathrates with Promising Thermoelectric Properties: On the Ionic versus Neutral Nature of the Alkaline-Earth Metal Guest A in A8Ga16Ge30 (A=Sr, Ba) // Chemistry - A European Journal. 2003. Vol. 9. No. 18. pp. 4556-4568.
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TY - JOUR
DO - 10.1002/chem.200304837
UR - https://doi.org/10.1002/chem.200304837
TI - Guest–Framework Interaction in Type I Inorganic Clathrates with Promising Thermoelectric Properties: On the Ionic versus Neutral Nature of the Alkaline-Earth Metal Guest A in A8Ga16Ge30 (A=Sr, Ba)
T2 - Chemistry - A European Journal
AU - Gatti, C
AU - Arrigoni, Federica
AU - Blake, Nick P.
AU - Iversen, Bo Brummerstedt
PY - 2003
DA - 2003/09/22
PB - Wiley
SP - 4556-4568
IS - 18
VL - 9
PMID - 14502642
SN - 0947-6539
SN - 1521-3765
ER -
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@article{2003_Gatti,
author = {C Gatti and Federica Arrigoni and Nick P. Blake and Bo Brummerstedt Iversen},
title = {Guest–Framework Interaction in Type I Inorganic Clathrates with Promising Thermoelectric Properties: On the Ionic versus Neutral Nature of the Alkaline-Earth Metal Guest A in A8Ga16Ge30 (A=Sr, Ba)},
journal = {Chemistry - A European Journal},
year = {2003},
volume = {9},
publisher = {Wiley},
month = {sep},
url = {https://doi.org/10.1002/chem.200304837},
number = {18},
pages = {4556--4568},
doi = {10.1002/chem.200304837}
}
Cite this
MLA
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Gatti, C., et al. “Guest–Framework Interaction in Type I Inorganic Clathrates with Promising Thermoelectric Properties: On the Ionic versus Neutral Nature of the Alkaline-Earth Metal Guest A in A8Ga16Ge30 (A=Sr, Ba).” Chemistry - A European Journal, vol. 9, no. 18, Sep. 2003, pp. 4556-4568. https://doi.org/10.1002/chem.200304837.