Molecular dynamics studies of phonon spectra in mono- and bimetallic nanoclusters Academic Article

abstract

• Phonon spectra obtained from molecular dynamics simulations of mono- and bimetallic nanoclusters deposited on a graphite substrate provide new insights into the connection between the atomic distribution in the clusters and their dynamical properties. Our analysis identifies surface and inner modes and the contribution of each of the elements in a bimetallic pair to each of the modes, which is determined by their location in the nanocluster. We suggest that this type of analysis can provide a much better characterization of bimetallic (and multimetallic) clusters than those obtained from other methods. Such characterization is crucial for important technological applications such as catalysis. 2005 Elsevier B.V. All rights reserved.

authors

• Balbuena, Perla

published proceedings

• SURFACE SCIENCE

author list (cited authors)

• Calvo, S. R., & Balbuena, P. B.

citation count

• 37

complete list of authors

• Calvo, SR||Balbuena, PB

publication date

• January 2005

publisher

• Elsevier  Publisher

published in

• Surface Science  Journal

keywords

• Bimetallic Nanoclusters
• Molecular Dynamics
• Nanoparticles
• Phonons
• Structure

Digital Object Identifier (DOI)

• 10.1016/j.susc.2005.02.042

start page

• 213

end page

• 224

volume

• 581

issue

• 2-3

URL

• http://dx.doi.org/10.1016/j.susc.2005.02.042