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:
-
[2];
[2]
- Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Univ. of Trento (Italy)
- Boston College, Chestnut Hill, MA (United States)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (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. 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. 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 = {Fri Feb 21 00:00:00 EST 2020},
month = {Fri Feb 21 00:00:00 EST 2020}
}
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