期刊
ACTA CRYSTALLOGRAPHICA SECTION A
卷 70, 期 -, 页码 39-48出版社
WILEY-BLACKWELL
DOI: 10.1107/S2053273313026600
关键词
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资金
- Carlsberg Foundation
- Danish National Research Foundation (Center for Materials Crystallography) [DNRF93]
- Danish Research Council for Nature and Universe (Danscatt)
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) angstrom(2). 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. (C) 2014 International Union of Crystallography
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