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

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. Here, 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.

Authors:
 [1]; ORCiD logo [2];  [2];  [3];  [3];  [3]; ORCiD logo [2]
  1. Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
  2. Univ. of Trento (Italy)
  3. Boston College, Chestnut Hill, MA (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1633058
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 12; Journal Issue: 10; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Rebuffi, Luca, Mukherjee, Binayak, Siboni, Stefano, Young, Allison P., Williams, Benjamin P., Tsung, Chia-Kuang, and Scardi, Paolo. Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties. United States: N. p., 2020. Web. doi:10.1039/d0nr00182a.
Rebuffi, Luca, Mukherjee, Binayak, Siboni, Stefano, Young, Allison P., Williams, Benjamin P., Tsung, Chia-Kuang, & Scardi, Paolo. Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties. United States. doi:https://doi.org/10.1039/d0nr00182a
Rebuffi, Luca, Mukherjee, Binayak, Siboni, Stefano, Young, Allison P., Williams, Benjamin P., Tsung, Chia-Kuang, and Scardi, Paolo. Fri . "Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties". United States. doi:https://doi.org/10.1039/d0nr00182a. https://www.osti.gov/servlets/purl/1633058.
@article{osti_1633058,
title = {Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties},
author = {Rebuffi, Luca and Mukherjee, Binayak and Siboni, Stefano and Young, Allison P. and Williams, Benjamin P. and Tsung, Chia-Kuang and Scardi, Paolo},
abstractNote = {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. Here, 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.},
doi = {10.1039/d0nr00182a},
journal = {Nanoscale},
number = 10,
volume = 12,
place = {United States},
year = {2020},
month = {2}
}

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