Dynamical Quantum Filtering via Enhanced Scattering of para-H2 on the Orientationally Anisotropic Potential of SrTiO3(001)

K Shimizu, WA Diño, H Nakanishi, H Kasai… - Scientific Reports, 2020 - nature.com
K Shimizu, WA Diño, H Nakanishi, H Kasai, K Takeyasu, K Fukutani, A Yajima
Scientific Reports, 2020nature.com
Quantum dynamics calculation, performed on top of density functional theory (DFT)-based
total energy calculations, show dynamical quantum filtering via enhanced scattering of para-
H2 on SrTiO3 (001). We attribute this to the strongly orientation-dependent (electrostatic)
interaction potential between the H2 (induced) quadrupole moment and the surface electric
field gradient of ionic SrTiO3 (001). These results suggest that ionic surfaces could function
as a scattering/filtering media to realize rotationally state-resolved H2. This could find …
Abstract
Quantum dynamics calculation, performed on top of density functional theory (DFT)-based total energy calculations, show dynamical quantum filtering via enhanced scattering of para-H2 on SrTiO3(001). We attribute this to the strongly orientation-dependent (electrostatic) interaction potential between the H2 (induced) quadrupole moment and the surface electric field gradient of ionic SrTiO3(001). These results suggest that ionic surfaces could function as a scattering/filtering media to realize rotationally state-resolved H2. This could find significant applications not only in H2 storage and transport, but also in realizing materials with pre-determined characteristic properties.
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