Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties

L Rebuffi and B Mukherjee and S Siboni and APP Young and BPP Williams and CK Tsung and P Scardi, NANOSCALE, 12, 5876-5887 (2020).

DOI: 10.1039/d0nr00182a

The presence of a capping agent (CTAB) on Pd nanoparticles produces a strong static disorder in the surface region. This results in a surface softening, which contributes to an overall increase in the Debye-Waller coefficient measured by X-ray powder diffraction. Molecular dynamics and density functional theory simulations show that the adsorption-induced surface disorder is strong enough to overcome the effects of nanoparticle size and shape.

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