2022
DOI: 10.48550/arxiv.2202.01598
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Probing the SO$_2$ adsorption mechanism in Hofmann clathrates via inelastic neutron scattering and density functional theory calculations

Abstract: The adsorption mechanism of SO2 in the Hofmannlike coordination polymer Fe(pz)[Pt(CN)4] is studied using inelastic neutron scattering and density functional theory calculations. We find that the most important spectral change upon gas adsorption is the blueshift of the low energy peak found at 100 cm −1 , a feature that is fully confirmed by the computed neutron-weighted phonon density of states. Our calculations suggest that the origin of this change is twofold: i) an increase in the force constant of the cya… Show more

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