X-rays, electrons, and neutrons as probes of atomic matter.

Structure

IIMCB, Trojdena 4, 02-109 Warsaw, Poland; Polish Academy of Sciences, IBB, Pawinskiego 5a, 02-106 Warsaw, Poland. Electronic address:

Published: May 2024

AI Article Synopsis

  • X-rays, electrons, and neutrons interact with matter in unique ways, with X-rays focusing on electron density, electrons on the electrostatic potential, and neutrons on nuclear scattering.
  • The assumption that electron density (ED) maps and electrostatic potential (ESP) maps are equivalent is challenged, revealing key differences between them despite some similarities.
  • Analysis using density functional theory and atomic models (Bethe-Mott, Thomas-Fermi, Cromer-Mann) shows that while ED and ESP maps are more alike compared to neutron scattering maps, they vary significantly in how they relate to atomic structure and charge effects.

Article Abstract

X-rays, electrons, and neutrons probe different properties of matter. X-rays feel electron density (ED). Electrons sense the electrostatic potential (ESP) of electrons and nuclei. Neutrons are sensitive to nuclear coherent scattering length (NCSL). While NCSL maps are widely understood to be different, ED and ESP maps are tacitly assumed to be similar. Here, I show that the belief in ED and ESP map equivalence is mistaken, but contains a grain of truth. Using density functional theory (DFT), the Bethe-Mott (BM) relation, and the Thomas-Fermi (TF) and Cromer-Mann (CM) atomic models, I show that ED and ESP maps are indeed more similar to each other than to NCSL maps. Nevertheless, peak and integrated map values depend differently on the atomic order number and on the contributions from electrons in the inner and outer CM shells. ED and ESP maps also differ in the sign and relative magnitude of excess charge effects.

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Source
http://dx.doi.org/10.1016/j.str.2024.01.015DOI Listing

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