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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Detalles Bibliográficos
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
Descripción
Sumario: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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