Acta Crystallographica Section A

Foundations and Advances

Volume 70, Part 1 (January 2014)

research papers

Acta Cryst. (2014). A70, 39-48    [ doi:10.1107/S2053273313026600 ]

Experimental determination of core electron deformation in diamond

N. Bindzus, T. Straasø, N. Wahlberg, J. Becker, L. Bjerg, N. Lock, A.-C. Dippel and B. B. Iversen

Abstract: Synchrotron powder X-ray diffraction data are used to determine the core electron deformation of diamond. Core shell contraction inherently linked to covalent bond formation is observed in close correspondence with theoretical predictions. Accordingly, a precise and physically sound reconstruction of the electron density in diamond necessitates the use of an extended multipolar model, which abandons the assumption of an inert core. The present investigation is facilitated by negligible model bias in the extraction of structure factors, which is accomplished by simultaneous multipolar and Rietveld refinement accurately determining an atomic displacement parameter (ADP) of 0.00181 (1) Å2. The deconvolution of thermal motion is a critical step in experimental core electron polarization studies, and for diamond it is imperative to exploit the monatomic crystal structure by implementing Wilson plots in determination of the ADP. This empowers the electron-density analysis to precisely administer both the deconvolution of thermal motion and the employment of the extended multipolar model on an experimental basis.

Keywords: synchrotron powder X-ray diffraction; electron density; core polarization; structure-factor extraction; extended multipolar model; atomic displacement parameter.

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[ doi:10.1107/S2053273313026600/pc5033sup1.pdf ]
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