Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties. Issue 10 (27th February 2020)

• Record Type: Journal Article
• Authors: Rebuffi, Luca; Mukherjee, Binayak; Siboni, Stefano; Young, Allison P.; Williams, Benjamin P.; Tsung, Chia-Kuang; Scardi, Paolo
• Is Part Of: Nanoscale. Volume 12:Issue 10(2020)
• Page Start: 5876
• Page End: 5887
• Publication Date: 2020-02-27
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/d0nr00182a
• Languages: English
• ISSNs: 2040-3364

Abstract

Abstract : The presence of a capping agent (CTAB) on Pd nanoparticles produces a strong static disorder in the surface region. Abstract : 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.