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  Charge Balance Controls the (100) Surface Structure of the Ba8AU5.25Ge40.75 Clathrate

Anand, K., Allio, C., Krellner, C., Nguyen, H. D., Baitinger, M., Grin, Y., et al. (2018). Charge Balance Controls the (100) Surface Structure of the Ba8AU5.25Ge40.75 Clathrate. The Journal of Physical Chemistry C, 122(4), 2215-2220. doi:10.1021/acs.jpcc.7b11343.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0000-DBA6-E Version Permalink: http://hdl.handle.net/21.11116/0000-0000-DE38-8
Genre: Journal Article

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 Creators:
Anand, K.1, Author
Allio, C.1, Author
Krellner, C.1, Author
Nguyen, H. D.2, Author              
Baitinger, M.3, Author              
Grin, Y.4, Author              
Ledieu, J.1, Author
Fournee, V.1, Author
Gaudry, E.1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
3Michael Baitinger, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863416              
4Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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 Abstract: Controlling material surface properties is crucial for many applications. While coatings and functional layers are widely used to tailor surface properties, another route to control topography and electronic surface charge relies on the design of new material surfaces. Here, we present a detailed study of the (100) surface structure of a BaAuGe intermetallic clathrate, a class of covalently bonded cage compounds with tunable electronic properties. Using a combination of experimental and computational methods, we demonstrate that the surface structure preserves the cages of the bulk structure up to the surface and contains an ordered arrangement of Ba surface atoms. Ab initio calculations show that the surface structure is stabilized through electron charge transfer from protruding Ba to surface Ge and Au atoms, saturating the dangling bonds. As a consequence, surface atoms recover an electronic environment similar to that of the bulk phase. Such a charge balanced stabilization mechanism may be general at the surface of intermetallic clathrates.

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Language(s): eng - English
 Dates: 2018-01-042018-01-04
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000424316200040
DOI: 10.1021/acs.jpcc.7b11343
 Degree: -

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Title: The Journal of Physical Chemistry C
  Abbreviation : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 122 (4) Sequence Number: - Start / End Page: 2215 - 2220 Identifier: ISSN: 1932-7447
CoNE: /journals/resource/954926947766