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Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering.

Schreck, Simon; Pietzsch, Annette; Kennedy, Brian; Såthe, Conny LU ; Miedema, Piter S; Techert, Simone; Strocov, Vladimir N; Schmitt, Thorsten; Hennies, Franz LU and Rubensson, Jan-Erik, et al. (2016) In Scientific Reports 6.
Abstract
Thermally driven chemistry as well as materials' functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small... (More)
Thermally driven chemistry as well as materials' functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future. (Less)
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Scientific Reports
volume
6
publisher
Nature Publishing Group
external identifiers
  • pmid:26821751
  • wos:000368918000001
  • scopus:84956605811
ISSN
2045-2322
DOI
10.1038/srep20054
language
English
LU publication?
yes
id
d92e8bf5-269c-4b3e-8236-d464881899e8 (old id 8573025)
date added to LUP
2016-02-11 22:10:18
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2017-10-29 04:02:01
@article{d92e8bf5-269c-4b3e-8236-d464881899e8,
  abstract     = {Thermally driven chemistry as well as materials' functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future.},
  articleno    = {20054},
  author       = {Schreck, Simon and Pietzsch, Annette and Kennedy, Brian and Såthe, Conny and Miedema, Piter S and Techert, Simone and Strocov, Vladimir N and Schmitt, Thorsten and Hennies, Franz and Rubensson, Jan-Erik and Föhlisch, Alexander},
  issn         = {2045-2322},
  language     = {eng},
  publisher    = {Nature Publishing Group},
  series       = {Scientific Reports},
  title        = {Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering.},
  url          = {http://dx.doi.org/10.1038/srep20054},
  volume       = {6},
  year         = {2016},
}