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Bonding of Guest Molecules in the Tubes of Nanoporous Cetineite Crystals

Published online by Cambridge University Press:  18 March 2011

E.E. Krasovskii ,
O. Tiedje ,
S. Brodersen ,
W. Schattke ,
F. Starrost ,
J. Jockel  and
U. Simon
E.E. Krasovskii
Affiliation:
Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel, Leibnizstraße 15, 24098 Kiel, Germany
O. Tiedje
Affiliation:
Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel, Leibnizstraße 15, 24098 Kiel, Germany
S. Brodersen
Affiliation:
Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel, Leibnizstraße 15, 24098 Kiel, Germany
W. Schattke
Affiliation:
Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel, Leibnizstraße 15, 24098 Kiel, Germany
F. Starrost
Affiliation:
Department of Chemistry and Biochemistry, Box 951569, University of California, Los Angeles, CA 90095-1569, USA
J. Jockel
Affiliation:
Institut für Anorganische Chemie, RWTH Aachen, Professor-Pirlet-Str.1, 52074 Aachen, Germany
U. Simon
Affiliation:
Institut für Anorganische Chemie, RWTH Aachen, Professor-Pirlet-Str.1, 52074 Aachen, Germany
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Abstract

A theoretical study of the optical excitation processes in cetineites is presented. This new exciting class of crystals with tubular structures displays photoconductivity, which strongly depends on the presence of guest molecules within the tubes. Based on self-consistent electronic structure calculations we present calculated dielectric function and photoelectron spectra of the (Na;Se) cetineite with the tube fllled with different guest molecules. Calculations are performed with the extended linear augmented plane wave kp method. The configuration and the arrangement of the filling molecules is derived from available crystallographic data and from heuristic arguments on chemical binding.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 658: Symposium GG – Solid-State Chemistry of Inorganic Materials III , 2000 , GG4.9
Copyright
Copyright © Materials Research Society 2001

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References

REFERENCES

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