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X-ray absorption spectroscopy studies of local structure and electronic properties of NaxSi136 (0 < x < 24) clathrates

dc.contributor.authorRitchie, Andrew D.en_US
dc.contributor.authorMacDonald, Mark A.en_US
dc.contributor.authorZhang, Pengen_US
dc.contributor.authorWhite, Mary Anneen_US
dc.contributor.authorBeekman, Matten_US
dc.contributor.authorGryko, Janen_US
dc.contributor.authorNolas, George S.en_US
dc.date.accessioned2013-08-23T15:58:42Z
dc.date.available2013-08-23T15:58:42Z
dc.date.issued2010-10en_US
dc.description.abstractWe have probed both the local structure and the electronic properties of Na-containing type II Si clathrates by x-ray absorption spectroscopy. The near-edge region of the spectrum is particularly sensitive to the local structure surrounding the Na atom. Through experimental investigations of a series of eight samples with general formula NaxSi136, with x ranging from similar to 0 to 21.5, and simulation of extended x-ray absorption fine structure (EXAFS) and x-ray absorption near-edge structure spectra (XANES), we find that Na is primarily in the larger Si-28 cages at low loadings, and loss of the Na relative to full cage occupancy occurs preferentially from the smaller Si-20 cages. Our EXAFS results also show that Na is dynamically disordered in the Si-28 cages but less disordered at higher Na loadings. Local-orbital density of states calculations indicate that the Na in the Si-20 cage has a charge of 0.7e(-) while Na in the Si-28 cages has a slightly higher (loading-dependent) charge (0.72e(-) to 0.8e(-)).en_US
dc.identifier.citationRitchie, Andrew D., Mark A. MacDonald, Peng Zhang, Mary Anne White, et al. 2010. "X-ray absorption spectroscopy studies of local structure and electronic properties of NaxSi136 (0 < x < 24) clathrates." Physical Review B 82(15): 155207-155207. Copyright © 2010 American Physical Society.en_US
dc.identifier.issn1098-0121en_US
dc.identifier.issue15en_US
dc.identifier.startpage155207en_US
dc.identifier.urihttp://dx.doi.org/10.1103/PhysRevB.82.155207en_US
dc.identifier.urihttp://hdl.handle.net/10222/36207
dc.identifier.volume82en_US
dc.relation.ispartofPhysical Review Ben_US
dc.titleX-ray absorption spectroscopy studies of local structure and electronic properties of NaxSi136 (0 < x < 24) clathratesen_US
dc.typearticleen_US

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