Dynamical Quantum Filtering via Enhanced Scattering of para-H(2) on the Orientationally Anisotropic Potential of SrTiO(3)(001)

Quantum dynamics calculation, performed on top of density functional theory (DFT)-based total energy calculations, show dynamical quantum filtering via enhanced scattering of para-H(2) on SrTiO(3)(001). We attribute this to the strongly orientation-dependent (electrostatic) interaction potential bet...

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Autores principales: Shimizu, Koji, Diño, Wilson Agerico, Nakanishi, Hiroshi, Kasai, Hideaki, Takeyasu, Kotaro, Fukutani, Katsuyuki, Yajima, Ayako
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7125136/
https://www.ncbi.nlm.nih.gov/pubmed/32246021
http://dx.doi.org/10.1038/s41598-020-62605-8
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author Shimizu, Koji
Diño, Wilson Agerico
Nakanishi, Hiroshi
Kasai, Hideaki
Takeyasu, Kotaro
Fukutani, Katsuyuki
Yajima, Ayako
author_facet Shimizu, Koji
Diño, Wilson Agerico
Nakanishi, Hiroshi
Kasai, Hideaki
Takeyasu, Kotaro
Fukutani, Katsuyuki
Yajima, Ayako
author_sort Shimizu, Koji
collection PubMed
description Quantum dynamics calculation, performed on top of density functional theory (DFT)-based total energy calculations, show dynamical quantum filtering via enhanced scattering of para-H(2) on SrTiO(3)(001). We attribute this to the strongly orientation-dependent (electrostatic) interaction potential between the H(2) (induced) quadrupole moment and the surface electric field gradient of ionic SrTiO(3)(001). These results suggest that ionic surfaces could function as a scattering/filtering media to realize rotationally state-resolved H(2). This could find significant applications not only in H(2) storage and transport, but also in realizing materials with pre-determined characteristic properties.
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spelling pubmed-71251362020-04-08 Dynamical Quantum Filtering via Enhanced Scattering of para-H(2) on the Orientationally Anisotropic Potential of SrTiO(3)(001) Shimizu, Koji Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki Takeyasu, Kotaro Fukutani, Katsuyuki Yajima, Ayako Sci Rep Article Quantum dynamics calculation, performed on top of density functional theory (DFT)-based total energy calculations, show dynamical quantum filtering via enhanced scattering of para-H(2) on SrTiO(3)(001). We attribute this to the strongly orientation-dependent (electrostatic) interaction potential between the H(2) (induced) quadrupole moment and the surface electric field gradient of ionic SrTiO(3)(001). These results suggest that ionic surfaces could function as a scattering/filtering media to realize rotationally state-resolved H(2). This could find significant applications not only in H(2) storage and transport, but also in realizing materials with pre-determined characteristic properties. Nature Publishing Group UK 2020-04-03 /pmc/articles/PMC7125136/ /pubmed/32246021 http://dx.doi.org/10.1038/s41598-020-62605-8 Text en © The Author(s) 2020 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Shimizu, Koji
Diño, Wilson Agerico
Nakanishi, Hiroshi
Kasai, Hideaki
Takeyasu, Kotaro
Fukutani, Katsuyuki
Yajima, Ayako
Dynamical Quantum Filtering via Enhanced Scattering of para-H(2) on the Orientationally Anisotropic Potential of SrTiO(3)(001)
title Dynamical Quantum Filtering via Enhanced Scattering of para-H(2) on the Orientationally Anisotropic Potential of SrTiO(3)(001)
title_full Dynamical Quantum Filtering via Enhanced Scattering of para-H(2) on the Orientationally Anisotropic Potential of SrTiO(3)(001)
title_fullStr Dynamical Quantum Filtering via Enhanced Scattering of para-H(2) on the Orientationally Anisotropic Potential of SrTiO(3)(001)
title_full_unstemmed Dynamical Quantum Filtering via Enhanced Scattering of para-H(2) on the Orientationally Anisotropic Potential of SrTiO(3)(001)
title_short Dynamical Quantum Filtering via Enhanced Scattering of para-H(2) on the Orientationally Anisotropic Potential of SrTiO(3)(001)
title_sort dynamical quantum filtering via enhanced scattering of para-h(2) on the orientationally anisotropic potential of srtio(3)(001)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7125136/
https://www.ncbi.nlm.nih.gov/pubmed/32246021
http://dx.doi.org/10.1038/s41598-020-62605-8
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