NMR AND COMPUTATIONAL STUDIES OF Ba8Ga16Sn30 CLATHRATES Conference Paper

abstract

• AbstractWe have synthesized type-VIII and type-I Ba8Ga16Sn30 clathrates by using different annealing treatments, confirmed with XRD and electron microprobe measurements. NMR lineshape measurements identified a broad resonance corresponding to first-order-shifted satellites. Simulations for the type I structure based on first principles calculations provided an excellent fit to the data, with the best agreement provided by the calculated lowest-energy configuration, having no Ga-Ga bonds. These results allow us to address local configurations within the random type-I alloy, as well as atomic displacements and bond-length distributions, which we compare to experiment.

authors

• Ross, Joseph

published proceedings

• THERMOELECTRIC MATERIALS 2010 - GROWTH, PROPERTIES, NOVEL CHARACTERIZATION METHODS AND APPLICATIONS

author list (cited authors)

• Rodriguez, S. Y., Zheng, X., & Ross, J.

citation count

• 3

complete list of authors

• Rodriguez, Sergio Y||Zheng, Xiang||Ross, Joseph H Jr

publication date

• December 2010

publisher

• Springer Nature  Publisher

published in

• MRS Online Proceedings Library  Journal

keywords

• 34 Chemical Sciences
• 3407 Theoretical And Computational Chemistry

Digital Object Identifier (DOI)

• 10.1557/PROC-1267-DD04-07

International Standard Book Number (ISBN) 13

• 978-1-60511-244-2

start page

• 407

end page

• 86

volume

• 1267

issue

• 1

URL

• http%3A%2F%2Fdx.doi.org%2F10.1557%2Fproc-1267-dd04-07