The Concept
of Localized Atomic Mobility: Unraveling
Properties of Nanoparticles
- Publication date
- Publisher
Abstract
The concept of short time scale mean-square
displacement (MSD)
was used to get a picture of the distribution of atomic mobilities
in different layers and regions of Au and Pt nanoparticles (NPs).
The NPs were simulated in vacuum at different temperatures using molecular
dynamics and the embedded-atom model. The calculated atomic mobilities
were greater for atoms located at corner positions, followed by atoms
on edges and planes, independently of the layer analyzed. The short
time scale MSD was revealed to be an excellent alternative to predict
melting temperatures of small (<100 atoms) transition-metal NPs.
Finally, the combination of classical (MSD) and quantum (density of
states) properties brought some insight into how the catalytic activity
may locally change over the NP surface. The trends found for subnanometer-sized
NPs indicate that corner, kinks, and defect regions play a major role
for the catalytic activity of these particles