Experimental determination of core electron deformation in diamond

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

doi:10.1107/S2053273313026600

Acta Crystallographica Section A
Acta Crystallographica
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Figure 3
Residual density maps, $[\Delta\rho ({\bf{r}} )]$ , in the (110) plane of the diamond lattice are shown for multipolar refinement against (a)–(c) the HC/Rietveld extracted F_obs, (d)–(f) the EHC/Rietveld extracted F_obs and (g)–(i) the static structure factors. (a), (d), (g) HC model subject to constraints on U_iso and s; (b), (e), (h) flexible HC model with refined U_iso and s; and (c), (f), (i) EHC model subject to constraints on U_iso and s. Positive (red) and negative (blue) contour lines are drawn employing a step width of 0.01 e Å⁻³ and including all structure factors to a $[\sin (\theta)/\lambda]$ resolution of 1.70 Å⁻¹. The black line represents the C—C bonding chain.

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ISSN: 2053-2733

Volume 70| Part 1| December 2014| Pages 39-48

doi:10.1107/S2053273313026600

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