Modelling dynamical 3D electron diffraction intensities. I. A scattering cluster algorithm

Mendis, B.

doi:10.1107/S2053273323010689

Acta Crystallographica Section A
Acta Crystallographica
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Figure 4
(a) A comparison of SCA-calculated 000 beam intensity pendellösung data in [001]-TIPS pentacene with Bloch wave results (normal beam incidence). SCA results for two different g_max values are presented, i.e. 5|g₁₀₀| and 10|g₁₀₀|. (b) R factor plotted as a function of specimen depth for the 10|g₁₀₀| cluster-size simulation. The R factor increases rapidly beyond ∼1000 Å (for visual clarity, the vertical scale is truncated to 10%). (c) The Fourier component of the TIPS pentacene crystal potential along the 100 systematic row. (d) A comparison of SCA-calculated 000 beam intensity pendellösung fringes in [001]-rubrene with Bloch wave results (normal beam incidence). SCA results for two different g_max values are presented, i.e. 5|g₀₁₀| and 8|g₀₁₀|. (e) R factor plotted as a function of specimen depth for the 8|g₀₁₀| cluster-size simulation. (f) The Fourier component of the rubrene crystal potential along the 010 systematic row.

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ISSN: 2053-2733

Volume 80| Part 2| March 2024| Pages 167-177

https://doi.org/10.1107/S2053273323010689

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