Dynamical refinement with multipolar electron scattering factors

0586763 - FZÚ 2025 RIV GB eng J - Článek v odborném periodiku
Olech, B. - Brázda, Petr - Palatinus, Lukáš - Dominiak, P.M.
Dynamical refinement with multipolar electron scattering factors.
IUCrJ. Roč. 11, May (2024), s. 309-324. ISSN 2052-2525. E-ISSN 2052-2525
Grant CEP: GA MŠMT LM2023051; GA ČR(CZ) GF21-44862L
Institucionální podpora: RVO:68378271
Klíčová slova: electron crystallography * 3D electron diffraction * microcrystal electron diffraction * dynamical refinement * transferable aspherical atom model
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 3.9, rok: 2022
Způsob publikování: Open access

Dynamical refinement is a well established method for refining crystal structures against 3D electron diffraction (ED) data and its benefits have been discussed in the literature. However, until now, dynamical refinements have only been conducted using the independent atom model (IAM). Recent research has shown that a more accurate description can be achieved by applying the transferable aspherical atom model (TAAM), but this has been limited only to kinematical refinements. In this study, we combine dynamical refinement with TAAM for the crystal structure of 1-methyluracil, using data from precession ED. Our results show that this approach improves the residual Fourier electrostatic potential and refinement figures of merit. Furthermore, it leads to systematic changes in the atomic displacement parameters of all atoms and the positions of hydrogen atoms.
Trvalý link: https://hdl.handle.net/11104/0354411