title: Multiscale Theoretical Modeling of Plasmonic Sensing of Hydrogen Uptake in Palladium Nanodisks.
abstract: We study theoretically the optical properties of palladium nanodisks during hydrogen uptake. A combination of an ab initio quantum mechanical description of the Pd-H dielectric properties and a full electrodynamical study of light scattering in the H-modified Pd nanodisks allows us to trace the shift of the localized surface plasmon as a function of the H concentration in the Pd-H disk. We follow the evolution of the plasmon peak energy for different admixtures of the Pd-H α and β phases and interpret quantitatively the experimental sensitivity of the plasmon energy shift to the structural inhomogeneity upon H absorption. Our multiscale theoretical framework provides a solid background for plasmonic sensing of structural domains, as well as for identifying H saturation conditions in metal hydride systems.
authors: †Centro de Física de Materiales CFM (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 San Sebastián, Spain.|‡Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 San Sebastián, Spain.
authors: M Ameen
authors: MA
authors: Poyli
authors: ‡Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 San Sebastián, Spain.|¶Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20080 San Sebastián, Spain.|§IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain.
authors: V M
authors: VM
authors: Silkin
authors: ∥Tomsk Polytechnical University, pr. Lenina 30, 634050 Tomsk, Russia.
authors: I P
authors: IP
authors: Chernov
authors: †Centro de Física de Materiales CFM (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 San Sebastián, Spain.|‡Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 San Sebastián, Spain.|¶Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20080 San Sebastián, Spain.
authors: P M
authors: PM
authors: Echenique
authors: †Centro de Física de Materiales CFM (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 San Sebastián, Spain.|‡Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 San Sebastián, Spain.
authors: R Díez
authors: RD
authors: Muiño
authors: †Centro de Física de Materiales CFM (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 San Sebastián, Spain.|‡Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 San Sebastián, Spain.
authors: J
authors: J
authors: Aizpurua
keywords: ab initio calculations; hydrogen sensing; hydrogen storage; palladium hydride; plasmonic sensing; surface plasmon sensing