Vibrational Properties of Pd Nanocubes.

Nanomaterials (Basel)

University of Trento, Department of Civil, Environmental and Mechanical Engineering, via Mesiano 77, 38123 Trento, Italy.

Published: April 2019

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.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6523268PMC
http://dx.doi.org/10.3390/nano9040609DOI Listing

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