Published October 21, 2024 | Version v1
Journal article Open

Ionisation of atoms determined by kappa refinement against 3D electron diffraction data

Description

Conventional refinement strategies used for three-dimensional electron diffraction (3D ED) data disregard the bonding effects between the atoms in a molecule by assuming a pure spherical model called the Independent Atom model (IAM) and may lead to an inaccurate or biased structure. Here we show that it is possible to perform a refinement going beyond the IAM with electron diffraction data. We perform kappa refinement which models charge transfers between atoms while assuming a spherical model. We demonstrate the procedure by analysing five inorganic samples; quartz, natrolite, borane, lutecium aluminium garnet, and caesium lead bromide. Implementation of kappa refinement improved the structure model obtained over conventional IAM refinements and provided information on the ionisation of atoms. The results were validated against periodic DFT calculations. The work presents an extension of the conventional refinement of 3D ED data for a more accurate structure model which enables charge density information to be extracted.

Files

manuscript.pdf

Files (6.5 MB)

Name Size Download all
md5:95603252f331af5c0057791402504fb0
5.1 MB Preview Download
md5:bf2bde51bfb8edecfbc7a0712fea1eac
9.3 kB Download
md5:6b69cb51fca5d346907595cf99672569
9.2 kB Download
md5:0b8e5bbccee8b7ad1d8e331569c13245
1.3 MB Preview Download

Additional details

Related works

Has metadata
Dataset: 10.5281/zenodo.13359514 (DOI)

Funding

NanED – Electron Nanocrystallography 956099
European Commission

Dates

Available
2024-10-21