Ionisation of atoms determined by kappa refinement against 3D electron diffraction data
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F24%3A00601224" target="_blank" >RIV/68378271:_____/24:00601224 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/24:10487055
Result on the web
<a href="https://hdl.handle.net/11104/0358527" target="_blank" >https://hdl.handle.net/11104/0358527</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41467-024-53448-2" target="_blank" >10.1038/s41467-024-53448-2</a>
Alternative languages
Result language
angličtina
Original language name
Ionisation of atoms determined by kappa refinement against 3D electron diffraction data
Original language description
Conventional refinement strategies used for three-dimensional electron diffraction data disregard the bonding effects between the atoms in a molecule by assuming a pure spherical model called the Independent Atom model 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.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Nature Communications
ISSN
2041-1723
e-ISSN
2041-1723
Volume of the periodical
15
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
17
Pages from-to
9066
UT code for WoS article
001426270600028
EID of the result in the Scopus database
2-s2.0-85206960653