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Nanomaterials 2019, 9(4), 609; https://doi.org/10.3390/nano9040609

Vibrational Properties of Pd Nanocubes

1
University of Trento, Department of Civil, Environmental and Mechanical Engineering, via Mesiano 77, 38123 Trento, Italy
2
Institute of Electrochemistry, University of Alicante, Carretera de San Vicente del Raspeig s/n, 03690 Alicante, Spain
3
Boston College, Merkert Chemistry Center, Department of Chemistry, 2609 Beacon St., Chestnut Hill, 02467 MA, USA
*
Author to whom correspondence should be addressed.
Received: 28 March 2019 / Revised: 8 April 2019 / Accepted: 9 April 2019 / Published: 12 April 2019
(This article belongs to the Special Issue Vibrational Properties of Nanocrystals)
PDF [1943 KB, uploaded 12 April 2019]

Abstract

The atomic disorder and the vibrational properties of Pd nanocubes have been studied through a combined use of X-ray diffraction and molecular dynamics simulations. The latter show that the trend of the mean square relative displacement as a function of the radius of the coordination shells is characteristic of the nanoparticle shape and can be described by a combined model: A correlated Debye model for the thermal displacement and a parametric expression for the static disorder. This combined model, supplemented by results of line profile analysis of the diffraction patterns collected at different temperatures (100, 200, and 300 K) can explain the observed increase in the Debye–Waller coefficient, and shed light on the effect of the finite domain size and of the atomic disorder on the vibrational properties of metal nanocrystals.
Keywords: Vibrational properties of nanocrystals; metal nanocrystals; nanocubes; mean square displacement; Debye–Waller coefficient; X-ray diffraction; molecular dynamics Vibrational properties of nanocrystals; metal nanocrystals; nanocubes; mean square displacement; Debye–Waller coefficient; X-ray diffraction; molecular dynamics
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Flor, A.; Feliu, J.M.; Tsung, C.-K.; Scardi, P. Vibrational Properties of Pd Nanocubes. Nanomaterials 2019, 9, 609.

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